Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:28:11 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 101 100 28 3460 3387 525 Max 102 101 29 3462 3402 529 Sum 3647 3603 1043 124579 122229 18999 bravais-lattice index = 14 lattice parameter (alat) = 11.9944 a.u. unit-cell volume = 1264.7812 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 11.994442 celldm(2)= 1.000000 celldm(3)= 0.878547 celldm(4)= 0.337281 celldm(5)= 0.337281 celldm(6)= -0.185250 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.185250 0.982691 0.000000 ) a(3) = ( 0.296317 0.357396 0.745861 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.188513 -0.487612 ) b(2) = ( 0.000000 1.017613 -0.487612 ) b(3) = ( 0.000000 0.000000 1.340732 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 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 O 6.00 15.99940 O( 1.00) Sb 5.00 121.76000 Sb( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2681463), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5362927), wk = 0.0250000 k( 4) = ( 0.0000000 0.2544034 -0.1219029), wk = 0.0250000 k( 5) = ( 0.0000000 0.2544034 0.1462434), wk = 0.0250000 k( 6) = ( 0.0000000 0.2544034 0.4143898), wk = 0.0250000 k( 7) = ( 0.0000000 0.2544034 -0.6581956), wk = 0.0250000 k( 8) = ( 0.0000000 0.2544034 -0.3900492), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5088067 0.2438058), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5088067 0.5119521), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5088067 0.7800985), wk = 0.0250000 k( 12) = ( 0.2500000 0.0471283 -0.1219029), wk = 0.0250000 k( 13) = ( 0.2500000 0.0471283 0.1462434), wk = 0.0250000 k( 14) = ( 0.2500000 0.0471283 0.4143898), wk = 0.0250000 k( 15) = ( 0.2500000 0.0471283 -0.6581956), wk = 0.0250000 k( 16) = ( 0.2500000 0.0471283 -0.3900492), wk = 0.0250000 k( 17) = ( 0.2500000 0.3015317 -0.2438058), wk = 0.0250000 k( 18) = ( 0.2500000 0.3015317 0.0243406), wk = 0.0250000 k( 19) = ( 0.2500000 0.3015317 0.2924869), wk = 0.0250000 k( 20) = ( 0.2500000 0.3015317 -0.7800985), wk = 0.0250000 k( 21) = ( 0.2500000 0.3015317 -0.5119521), wk = 0.0250000 k( 22) = ( 0.2500000 -0.4616785 0.1219029), wk = 0.0250000 k( 23) = ( 0.2500000 -0.4616785 0.3900492), wk = 0.0250000 k( 24) = ( 0.2500000 -0.4616785 0.6581956), wk = 0.0250000 k( 25) = ( 0.2500000 -0.4616785 -0.4143898), wk = 0.0250000 k( 26) = ( 0.2500000 -0.4616785 -0.1462434), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2072751 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2072751 0.2681463), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2072751 0.5362927), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2072751 -0.5362927), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2072751 -0.2681463), wk = 0.0250000 k( 32) = ( -0.5000000 -0.0942566 0.2438058), wk = 0.0125000 k( 33) = ( -0.5000000 -0.0942566 0.5119521), wk = 0.0250000 k( 34) = ( -0.5000000 -0.0942566 0.7800985), wk = 0.0250000 k( 35) = ( -0.5000000 0.1601468 0.1219029), wk = 0.0250000 k( 36) = ( -0.5000000 0.1601468 0.3900492), wk = 0.0250000 k( 37) = ( -0.5000000 0.1601468 0.6581956), wk = 0.0250000 k( 38) = ( -0.5000000 0.1601468 -0.4143898), wk = 0.0250000 k( 39) = ( -0.5000000 0.1601468 -0.1462434), wk = 0.0250000 k( 40) = ( -0.5000000 -0.6030633 0.4876116), wk = 0.0125000 k( 41) = ( -0.5000000 -0.6030633 0.7557579), wk = 0.0250000 k( 42) = ( -0.5000000 -0.6030633 1.0239042), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2500000 -0.4000000), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2500000 -0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0125000 k( 33) = ( -0.5000000 -0.0000000 0.2000000), wk = 0.0250000 k( 34) = ( -0.5000000 -0.0000000 0.4000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 38) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 39) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 42) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 124579 G-vectors FFT dimensions: ( 72, 72, 64) Smooth grid: 122229 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 874, 62) NL pseudopotentials 1.65 Mb ( 437, 248) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3461) G-vector shells 0.03 Mb ( 3374) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.31 Mb ( 874, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.47 Mb ( 248, 2, 62) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 51.92245, renormalised to 52.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 117.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 22.7 secs total energy = -247.19711623 Ry Harris-Foulkes estimate = -249.26078423 Ry estimated scf accuracy < 2.63032063 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-03, avg # of iterations = 4.3 total cpu time spent up to now is 42.7 secs total energy = -247.15254502 Ry Harris-Foulkes estimate = -250.07262461 Ry estimated scf accuracy < 7.29636233 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-03, avg # of iterations = 4.7 negative rho (up, down): 1.874E-04 0.000E+00 total cpu time spent up to now is 60.5 secs total energy = -248.59218839 Ry Harris-Foulkes estimate = -248.61889793 Ry estimated scf accuracy < 0.07503678 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 3.6 negative rho (up, down): 4.308E-03 0.000E+00 total cpu time spent up to now is 76.5 secs total energy = -248.60678515 Ry Harris-Foulkes estimate = -248.61040787 Ry estimated scf accuracy < 0.01212718 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-05, avg # of iterations = 5.5 negative rho (up, down): 1.680E-02 0.000E+00 total cpu time spent up to now is 96.6 secs total energy = -248.61226242 Ry Harris-Foulkes estimate = -248.61089197 Ry estimated scf accuracy < 0.00079987 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 4.6 negative rho (up, down): 1.183E-02 0.000E+00 total cpu time spent up to now is 117.1 secs total energy = -248.61239004 Ry Harris-Foulkes estimate = -248.61361545 Ry estimated scf accuracy < 0.00096498 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 2.0 negative rho (up, down): 2.615E-04 0.000E+00 total cpu time spent up to now is 131.5 secs total energy = -248.60350440 Ry Harris-Foulkes estimate = -248.61255699 Ry estimated scf accuracy < 0.00074415 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-06, avg # of iterations = 3.0 negative rho (up, down): 2.461E-05 0.000E+00 total cpu time spent up to now is 150.7 secs total energy = -248.60775113 Ry Harris-Foulkes estimate = -248.60859918 Ry estimated scf accuracy < 0.00016092 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-07, avg # of iterations = 3.0 negative rho (up, down): 1.985E-05 0.000E+00 total cpu time spent up to now is 168.0 secs total energy = -248.60810588 Ry Harris-Foulkes estimate = -248.60813211 Ry estimated scf accuracy < 0.00011722 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-07, avg # of iterations = 2.0 total cpu time spent up to now is 180.9 secs total energy = -248.60730073 Ry Harris-Foulkes estimate = -248.60811137 Ry estimated scf accuracy < 0.00011263 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 3.0 total cpu time spent up to now is 198.8 secs total energy = -248.60800749 Ry Harris-Foulkes estimate = -248.60802906 Ry estimated scf accuracy < 0.00014965 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 2.0 total cpu time spent up to now is 211.9 secs total energy = -248.60810638 Ry Harris-Foulkes estimate = -248.60801452 Ry estimated scf accuracy < 0.00014322 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 2.0 total cpu time spent up to now is 225.7 secs total energy = -248.60760872 Ry Harris-Foulkes estimate = -248.60811798 Ry estimated scf accuracy < 0.00013521 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 2.0 total cpu time spent up to now is 240.8 secs total energy = -248.60774848 Ry Harris-Foulkes estimate = -248.60772701 Ry estimated scf accuracy < 0.00011733 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 1.0 negative rho (up, down): 1.971E-05 0.000E+00 total cpu time spent up to now is 252.8 secs total energy = -248.60563143 Ry Harris-Foulkes estimate = -248.60775040 Ry estimated scf accuracy < 0.00011628 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 3.0 negative rho (up, down): 2.595E-03 0.000E+00 total cpu time spent up to now is 271.2 secs total energy = -248.60592356 Ry Harris-Foulkes estimate = -248.60674409 Ry estimated scf accuracy < 0.00007355 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-07, avg # of iterations = 3.0 negative rho (up, down): 1.910E-03 0.000E+00 total cpu time spent up to now is 289.8 secs total energy = -248.60650549 Ry Harris-Foulkes estimate = -248.60641699 Ry estimated scf accuracy < 0.00004937 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-08, avg # of iterations = 2.0 negative rho (up, down): 7.403E-03 0.000E+00 total cpu time spent up to now is 304.4 secs total energy = -248.60521815 Ry Harris-Foulkes estimate = -248.60652292 Ry estimated scf accuracy < 0.00005042 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-08, avg # of iterations = 3.0 negative rho (up, down): 4.712E-02 0.000E+00 total cpu time spent up to now is 323.8 secs total energy = -248.59952244 Ry Harris-Foulkes estimate = -248.60590481 Ry estimated scf accuracy < 0.00003380 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-08, avg # of iterations = 4.1 negative rho (up, down): 7.916E-03 0.000E+00 total cpu time spent up to now is 347.9 secs total energy = -248.59962854 Ry Harris-Foulkes estimate = -248.60580798 Ry estimated scf accuracy < 0.00009883 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-08, avg # of iterations = 4.0 negative rho (up, down): 1.692E-02 0.000E+00 total cpu time spent up to now is 371.9 secs total energy = -248.60490523 Ry Harris-Foulkes estimate = -248.60577347 Ry estimated scf accuracy < 0.00003122 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-08, avg # of iterations = 3.0 negative rho (up, down): 2.673E-02 0.000E+00 total cpu time spent up to now is 391.5 secs total energy = -248.60503411 Ry Harris-Foulkes estimate = -248.60544077 Ry estimated scf accuracy < 0.00000769 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-08, avg # of iterations = 4.0 negative rho (up, down): 2.492E-02 0.000E+00 total cpu time spent up to now is 413.2 secs total energy = -248.60535569 Ry Harris-Foulkes estimate = -248.60536722 Ry estimated scf accuracy < 0.00000040 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-10, avg # of iterations = 3.7 negative rho (up, down): 2.506E-02 0.000E+00 total cpu time spent up to now is 432.7 secs total energy = -248.60536531 Ry Harris-Foulkes estimate = -248.60536546 Ry estimated scf accuracy < 0.00000002 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-11, avg # of iterations = 3.0 negative rho (up, down): 2.517E-02 0.000E+00 total cpu time spent up to now is 451.2 secs total energy = -248.60536527 Ry Harris-Foulkes estimate = -248.60536538 Ry estimated scf accuracy < 0.00000001 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-11, avg # of iterations = 3.0 negative rho (up, down): 2.510E-02 0.000E+00 total cpu time spent up to now is 469.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15281 PWs) bands (ev): -14.2773 -14.2773 -13.8909 -13.8909 -13.2275 -13.2275 -12.0095 -12.0095 -11.7676 -11.7676 -11.3789 -11.3789 -3.5958 -3.5958 -3.1935 -3.1935 -2.6704 -2.6704 -2.1020 -2.1020 -1.8130 -1.8130 -1.3744 -1.3744 -1.1003 -1.1003 -0.8873 -0.8873 0.2172 0.2172 1.5245 1.5245 1.6311 1.6311 1.9591 1.9591 2.0703 2.0703 3.4701 3.4701 3.6708 3.6708 3.7966 3.7966 3.9265 3.9265 3.9921 3.9921 4.1375 4.1375 5.4287 5.4287 9.1821 9.1821 9.2745 9.2745 9.8662 9.8662 10.0858 10.0858 10.4063 10.4063 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 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 0.2681 ( 15272 PWs) bands (ev): -14.2183 -14.2183 -13.9175 -13.9175 -13.1871 -13.1871 -12.2075 -12.2075 -11.6935 -11.6935 -11.3720 -11.3720 -3.4015 -3.4015 -3.0975 -3.0975 -2.7679 -2.7679 -1.9712 -1.9712 -1.7991 -1.7991 -1.5254 -1.5254 -1.3019 -1.3019 -0.8053 -0.8053 0.3599 0.3599 1.2099 1.2099 1.4663 1.4663 2.1639 2.1639 2.2369 2.2369 3.2639 3.2639 3.7337 3.7337 3.8157 3.8157 3.8647 3.8647 3.9494 3.9494 4.3610 4.3610 5.2272 5.2272 9.3326 9.3326 9.4982 9.4982 9.8748 9.8748 10.0450 10.0450 10.4197 10.4200 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 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 0.5363 ( 15259 PWs) bands (ev): -14.0947 -14.0947 -13.9881 -13.9881 -13.0010 -13.0010 -12.6260 -12.6260 -11.5389 -11.5389 -11.4148 -11.4148 -3.0752 -3.0752 -2.9629 -2.9629 -2.6797 -2.6797 -2.0843 -2.0843 -1.7653 -1.7653 -1.6572 -1.6572 -1.2860 -1.2860 -1.1666 -1.1666 0.7931 0.7931 1.0440 1.0440 1.2268 1.2268 1.6393 1.6393 2.7656 2.7656 3.3134 3.3134 3.7491 3.7491 3.7873 3.7873 3.9188 3.9188 4.0990 4.0990 4.3711 4.3711 4.8414 4.8414 9.5339 9.5339 9.7471 9.7471 9.7874 9.7874 10.1349 10.1349 10.6977 10.6977 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2544-0.1219 ( 15267 PWs) bands (ev): -14.2084 -14.2084 -13.9181 -13.9181 -13.3098 -13.3098 -12.0078 -12.0078 -11.7341 -11.7341 -11.3810 -11.3810 -3.6450 -3.6450 -3.1016 -3.1016 -2.7296 -2.7296 -1.9635 -1.9635 -1.7274 -1.7274 -1.4703 -1.4703 -1.2896 -1.2896 -0.6210 -0.6210 0.1906 0.1906 1.3321 1.3321 1.5769 1.5769 1.8892 1.8892 2.2799 2.2799 3.4424 3.4424 3.7005 3.7005 3.7770 3.7770 3.8677 3.8677 3.9030 3.9030 4.2874 4.2874 5.4284 5.4284 8.5255 8.5255 9.0427 9.0427 9.6050 9.6050 10.0871 10.0871 10.5388 10.5388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2544 0.1462 ( 15274 PWs) bands (ev): -14.2214 -14.2214 -13.9129 -13.9129 -13.1735 -13.1735 -12.2079 -12.2079 -11.7170 -11.7170 -11.3732 -11.3732 -3.4432 -3.4432 -3.0924 -3.0924 -2.7309 -2.7309 -2.0200 -2.0200 -1.7515 -1.7515 -1.4342 -1.4342 -1.1439 -1.1439 -1.0281 -1.0281 0.3609 0.3609 1.3623 1.3623 1.4261 1.4261 2.1599 2.1599 2.3059 2.3059 3.2881 3.2881 3.5836 3.5836 3.6904 3.6904 3.8425 3.8425 3.9772 3.9772 4.3325 4.3325 5.3364 5.3364 8.7307 8.7307 9.3430 9.3430 9.5735 9.5735 10.0581 10.0581 10.4173 10.4173 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2544 0.4144 ( 15287 PWs) bands (ev): -14.1458 -14.1458 -13.9527 -13.9527 -12.9498 -12.9498 -12.6120 -12.6120 -11.5771 -11.5771 -11.4399 -11.4399 -3.1271 -3.1271 -2.9171 -2.9171 -2.6957 -2.6957 -2.1675 -2.1675 -1.7924 -1.7924 -1.5283 -1.5283 -1.3225 -1.3225 -1.0335 -1.0335 0.7653 0.7653 1.0982 1.0982 1.3044 1.3044 1.6848 1.6848 2.7167 2.7167 3.3204 3.3204 3.6002 3.6002 3.7734 3.7734 3.8824 3.8824 3.9853 3.9853 4.3558 4.3558 4.9303 4.9303 8.7880 8.7880 9.4897 9.4897 10.1825 10.1825 10.3244 10.3244 10.6716 10.6716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2544-0.6582 ( 15282 PWs) bands (ev): -14.0577 -14.0577 -14.0104 -14.0104 -13.0309 -13.0309 -12.6094 -12.6094 -11.5468 -11.5468 -11.4178 -11.4178 -3.0997 -3.0997 -2.9440 -2.9440 -2.6967 -2.6967 -2.0624 -2.0624 -1.7688 -1.7688 -1.5125 -1.5125 -1.3543 -1.3543 -1.1708 -1.1708 0.8435 0.8435 1.0539 1.0539 1.2712 1.2712 1.5791 1.5791 2.7869 2.7869 3.2821 3.2821 3.5747 3.5747 3.8765 3.8765 3.9333 3.9333 4.0041 4.0041 4.4585 4.4585 4.8279 4.8279 8.7962 8.7962 9.4567 9.4567 9.7823 9.7823 10.2767 10.2767 10.5663 10.5663 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2544-0.3900 ( 15276 PWs) bands (ev): -14.1169 -14.1169 -13.9654 -13.9654 -13.2901 -13.2901 -12.2104 -12.2104 -11.6545 -11.6545 -11.3645 -11.3645 -3.4405 -3.4405 -3.0110 -3.0110 -2.8370 -2.8370 -1.9086 -1.9086 -1.7146 -1.7146 -1.4991 -1.4991 -1.2160 -1.2160 -0.8769 -0.8769 0.2991 0.2991 1.1353 1.1353 1.3704 1.3704 2.1112 2.1112 2.3121 2.3121 3.4003 3.4003 3.6569 3.6569 3.7837 3.7837 3.8345 3.8345 4.0961 4.0961 4.3370 4.3370 5.2094 5.2094 8.5732 8.5732 9.1836 9.1836 9.7745 9.7745 9.9341 9.9341 10.7748 10.7748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5088 0.2438 ( 15284 PWs) bands (ev): -14.1069 -14.1069 -13.9687 -13.9687 -13.4000 -13.4000 -12.0060 -12.0060 -11.7018 -11.7018 -11.3826 -11.3826 -3.6875 -3.6875 -3.0010 -3.0010 -2.8164 -2.8164 -1.8263 -1.8263 -1.7369 -1.7369 -1.3558 -1.3558 -1.3350 -1.3350 -0.5961 -0.5961 0.1198 0.1198 1.2009 1.2009 1.5038 1.5038 1.9016 1.9016 2.4291 2.4291 3.3450 3.3450 3.6517 3.6517 3.7291 3.7291 3.8114 3.8114 4.0713 4.0713 4.3644 4.3644 5.4079 5.4079 8.0588 8.0588 8.9345 8.9345 9.4391 9.4391 9.8541 9.8541 10.4870 10.4870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5088 0.5120 ( 15285 PWs) bands (ev): -14.1229 -14.1229 -13.9588 -13.9588 -13.2765 -13.2765 -12.2109 -12.2109 -11.6772 -11.6772 -11.3656 -11.3656 -3.4766 -3.4766 -3.0106 -3.0106 -2.7886 -2.7886 -1.9231 -1.9231 -1.6129 -1.6129 -1.4941 -1.4941 -1.2953 -1.2953 -0.8948 -0.8948 0.3694 0.3694 1.2385 1.2385 1.3324 1.3324 2.1386 2.1386 2.3479 2.3479 3.3737 3.3737 3.5687 3.5687 3.6731 3.6731 3.9124 3.9124 4.0081 4.0081 4.2972 4.2972 5.3098 5.3098 8.2533 8.2533 8.9845 8.9845 9.5071 9.5071 9.9326 9.9326 10.5773 10.5773 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5088 0.7801 ( 15299 PWs) bands (ev): -14.1229 -14.1229 -13.9630 -13.9630 -12.9776 -12.9776 -12.5949 -12.5949 -11.5858 -11.5858 -11.4428 -11.4428 -3.1497 -3.1497 -2.9221 -2.9221 -2.6919 -2.6919 -2.1398 -2.1398 -1.7553 -1.7553 -1.4953 -1.4953 -1.2699 -1.2699 -1.0806 -1.0806 0.7912 0.7912 1.1336 1.1336 1.3353 1.3353 1.6086 1.6086 2.7232 2.7232 3.2525 3.2525 3.6090 3.6090 3.7442 3.7442 3.8522 3.8522 3.9620 3.9620 4.4303 4.4303 4.9168 4.9168 8.3382 8.3382 9.3248 9.3248 9.9183 9.9183 10.4193 10.4193 10.7078 10.7078 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0471-0.1219 ( 15267 PWs) bands (ev): -14.2084 -14.2084 -13.9181 -13.9181 -13.3098 -13.3098 -12.0078 -12.0078 -11.7341 -11.7341 -11.3810 -11.3810 -3.6450 -3.6450 -3.1016 -3.1016 -2.7296 -2.7296 -1.9635 -1.9635 -1.7274 -1.7274 -1.4703 -1.4703 -1.2896 -1.2896 -0.6210 -0.6210 0.1906 0.1906 1.3321 1.3321 1.5769 1.5769 1.8892 1.8892 2.2799 2.2799 3.4424 3.4424 3.7005 3.7005 3.7770 3.7770 3.8677 3.8677 3.9030 3.9030 4.2874 4.2874 5.4284 5.4284 8.5255 8.5255 9.0426 9.0426 9.6051 9.6051 10.0871 10.0871 10.5388 10.5388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0471 0.1462 ( 15274 PWs) bands (ev): -14.2214 -14.2214 -13.9129 -13.9129 -13.1735 -13.1735 -12.2079 -12.2079 -11.7170 -11.7170 -11.3732 -11.3732 -3.4432 -3.4432 -3.0924 -3.0924 -2.7309 -2.7309 -2.0200 -2.0200 -1.7515 -1.7515 -1.4342 -1.4342 -1.1439 -1.1439 -1.0281 -1.0281 0.3609 0.3609 1.3623 1.3623 1.4261 1.4261 2.1599 2.1599 2.3059 2.3059 3.2881 3.2881 3.5836 3.5836 3.6904 3.6904 3.8425 3.8425 3.9772 3.9772 4.3325 4.3325 5.3364 5.3364 8.7308 8.7308 9.3430 9.3430 9.5735 9.5735 10.0581 10.0581 10.4172 10.4172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0471 0.4144 ( 15287 PWs) bands (ev): -14.1458 -14.1458 -13.9527 -13.9527 -12.9498 -12.9498 -12.6120 -12.6120 -11.5771 -11.5771 -11.4399 -11.4399 -3.1271 -3.1271 -2.9171 -2.9171 -2.6957 -2.6957 -2.1675 -2.1675 -1.7924 -1.7924 -1.5283 -1.5283 -1.3225 -1.3225 -1.0335 -1.0335 0.7653 0.7653 1.0982 1.0982 1.3044 1.3044 1.6848 1.6848 2.7167 2.7167 3.3204 3.3204 3.6002 3.6002 3.7734 3.7734 3.8824 3.8824 3.9853 3.9853 4.3558 4.3558 4.9303 4.9303 8.7880 8.7880 9.4897 9.4897 10.1825 10.1825 10.3244 10.3244 10.6717 10.6717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0471-0.6582 ( 15282 PWs) bands (ev): -14.0577 -14.0577 -14.0104 -14.0104 -13.0309 -13.0309 -12.6094 -12.6094 -11.5468 -11.5468 -11.4178 -11.4178 -3.0997 -3.0997 -2.9440 -2.9440 -2.6967 -2.6967 -2.0624 -2.0624 -1.7688 -1.7688 -1.5125 -1.5125 -1.3543 -1.3543 -1.1708 -1.1708 0.8435 0.8435 1.0539 1.0539 1.2712 1.2712 1.5791 1.5791 2.7869 2.7869 3.2821 3.2821 3.5747 3.5747 3.8765 3.8765 3.9333 3.9333 4.0041 4.0041 4.4585 4.4585 4.8279 4.8279 8.7962 8.7962 9.4566 9.4566 9.7824 9.7824 10.2767 10.2767 10.5663 10.5663 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0471-0.3900 ( 15276 PWs) bands (ev): -14.1169 -14.1169 -13.9654 -13.9654 -13.2901 -13.2901 -12.2104 -12.2104 -11.6545 -11.6545 -11.3645 -11.3645 -3.4405 -3.4405 -3.0110 -3.0110 -2.8370 -2.8370 -1.9086 -1.9086 -1.7146 -1.7146 -1.4991 -1.4991 -1.2160 -1.2160 -0.8769 -0.8769 0.2991 0.2991 1.1353 1.1353 1.3704 1.3704 2.1112 2.1112 2.3121 2.3121 3.4003 3.4003 3.6569 3.6569 3.7837 3.7837 3.8345 3.8345 4.0961 4.0961 4.3370 4.3370 5.2094 5.2094 8.5733 8.5733 9.1835 9.1835 9.7744 9.7744 9.9342 9.9342 10.7747 10.7748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3015-0.2438 ( 15265 PWs) bands (ev): -14.1176 -14.1176 -13.9535 -13.9535 -13.4052 -13.4052 -12.0060 -12.0060 -11.7007 -11.7007 -11.3831 -11.3831 -3.6820 -3.6820 -3.0041 -3.0041 -2.8168 -2.8168 -1.8032 -1.8032 -1.7061 -1.7061 -1.5768 -1.5768 -1.1483 -1.1483 -0.6213 -0.6213 0.1057 0.1057 1.1968 1.1968 1.5307 1.5307 1.9649 1.9649 2.3846 2.3846 3.3773 3.3773 3.6052 3.6052 3.6995 3.6995 3.8187 3.8187 4.0663 4.0663 4.3647 4.3647 5.4163 5.4163 8.1439 8.1439 8.7071 8.7071 9.7226 9.7226 9.8523 9.8523 10.4625 10.4625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3015 0.0243 ( 15289 PWs) bands (ev): -14.1702 -14.1702 -13.9271 -13.9271 -13.2441 -13.2441 -12.2121 -12.2121 -11.6808 -11.6808 -11.3758 -11.3758 -3.4486 -3.4486 -3.0451 -3.0451 -2.7646 -2.7646 -1.9104 -1.9104 -1.7216 -1.7216 -1.6642 -1.6642 -1.2435 -1.2435 -0.7185 -0.7185 0.3583 0.3583 1.2956 1.2956 1.3586 1.3586 2.2029 2.2029 2.3713 2.3713 3.3725 3.3725 3.4174 3.4174 3.6184 3.6184 3.8679 3.8679 4.0401 4.0401 4.2427 4.2427 5.3993 5.3993 8.5369 8.5369 8.6828 8.6828 9.9001 9.9001 10.0323 10.0323 10.5284 10.5284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3015 0.2925 ( 15291 PWs) bands (ev): -14.1527 -14.1527 -13.9421 -13.9421 -12.9402 -12.9402 -12.6149 -12.6149 -11.5877 -11.5877 -11.4481 -11.4481 -3.2275 -3.2275 -2.8837 -2.8837 -2.6498 -2.6498 -2.1016 -2.1016 -1.7955 -1.7955 -1.5638 -1.5638 -1.2444 -1.2444 -1.0504 -1.0504 0.7539 0.7539 1.2185 1.2185 1.2926 1.2926 1.6244 1.6244 2.7353 2.7353 3.2579 3.2579 3.6987 3.6987 3.7122 3.7122 3.7781 3.7781 3.9120 3.9120 4.3639 4.3639 4.9870 4.9870 8.4818 8.4818 9.4603 9.4603 9.8337 9.8337 10.3662 10.3662 11.0919 11.0919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3015-0.7801 ( 15293 PWs) bands (ev): -14.0820 -14.0820 -13.9947 -13.9947 -13.0110 -13.0110 -12.5792 -12.5792 -11.5839 -11.5839 -11.4375 -11.4375 -3.1326 -3.1326 -2.9555 -2.9555 -2.6898 -2.6898 -2.1138 -2.1138 -1.7109 -1.7109 -1.4110 -1.4110 -1.3420 -1.3420 -1.1136 -1.1136 0.8057 0.8057 1.0222 1.0222 1.4000 1.4000 1.5811 1.5811 2.7185 2.7185 3.2738 3.2738 3.5434 3.5434 3.8166 3.8166 3.8465 3.8465 3.9685 3.9685 4.5226 4.5226 4.8299 4.8299 8.3013 8.3013 9.6319 9.6319 9.7881 9.7881 10.1893 10.1893 10.6258 10.6259 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3015-0.5120 ( 15275 PWs) bands (ev): -14.0531 -14.0531 -14.0079 -14.0079 -13.3144 -13.3144 -12.2095 -12.2095 -11.6730 -11.6730 -11.3558 -11.3558 -3.5140 -3.5140 -2.9356 -2.9356 -2.8401 -2.8401 -1.8118 -1.8118 -1.5206 -1.5206 -1.4851 -1.4851 -1.2522 -1.2522 -1.1135 -1.1135 0.3590 0.3590 1.2391 1.2391 1.2893 1.2893 2.1737 2.1737 2.2685 2.2685 3.4229 3.4229 3.5378 3.5378 3.7950 3.7950 3.9419 3.9419 3.9493 3.9493 4.3694 4.3694 5.1994 5.1994 8.2197 8.2197 9.2379 9.2379 9.5273 9.5273 9.8459 9.8459 9.9463 9.9463 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4617 0.1219 ( 15260 PWs) bands (ev): -14.1013 -14.1013 -13.9735 -13.9735 -13.3816 -13.3816 -12.0109 -12.0109 -11.7388 -11.7388 -11.3750 -11.3750 -3.7418 -3.7418 -2.9725 -2.9725 -2.7947 -2.7947 -1.8219 -1.8219 -1.5406 -1.5406 -1.4207 -1.4207 -1.2149 -1.2149 -0.7901 -0.7901 0.1598 0.1598 1.2847 1.2847 1.5162 1.5162 1.7599 1.7599 2.5293 2.5293 3.2930 3.2930 3.6126 3.6126 3.7007 3.7007 3.9083 3.9083 3.9488 3.9488 4.3595 4.3595 5.4345 5.4345 8.0280 8.0280 8.9490 8.9490 9.3557 9.3557 9.6711 9.6711 10.1142 10.1142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4617 0.3900 ( 15298 PWs) bands (ev): -14.0809 -14.0809 -13.9767 -13.9767 -13.3118 -13.3118 -12.2071 -12.2071 -11.6654 -11.6654 -11.3789 -11.3789 -3.4811 -3.4811 -2.9756 -2.9756 -2.8483 -2.8483 -1.9131 -1.9131 -1.6892 -1.6892 -1.4621 -1.4621 -1.1991 -1.1991 -0.7006 -0.7006 0.3114 0.3114 1.1583 1.1583 1.3097 1.3097 2.0499 2.0499 2.4070 2.4070 3.3223 3.3223 3.5407 3.5407 3.5970 3.5970 3.8923 3.8923 4.0680 4.0680 4.3225 4.3225 5.3793 5.3793 8.2444 8.2444 8.7672 8.7672 9.6297 9.6297 10.0374 10.0374 10.6018 10.6018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4617 0.6582 ( 15317 PWs) bands (ev): -14.0856 -14.0856 -13.9744 -13.9744 -13.0091 -13.0091 -12.6237 -12.6237 -11.5622 -11.5622 -11.4361 -11.4361 -3.1761 -3.1761 -2.9188 -2.9188 -2.6702 -2.6702 -2.1373 -2.1373 -1.7235 -1.7235 -1.5123 -1.5123 -1.2323 -1.2323 -1.0432 -1.0432 0.8337 0.8337 1.0855 1.0855 1.2644 1.2644 1.6659 1.6659 2.6835 2.6835 3.1487 3.1487 3.5236 3.5236 3.7617 3.7617 3.8854 3.8854 4.0111 4.0111 4.3873 4.3873 4.9964 4.9964 8.6014 8.6014 9.1456 9.1456 9.9963 9.9963 10.1993 10.1993 10.8435 10.8435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4617-0.4144 ( 15298 PWs) bands (ev): -14.0883 -14.0883 -13.9834 -13.9834 -13.0001 -13.0001 -12.5889 -12.5889 -11.5883 -11.5883 -11.4485 -11.4485 -3.1286 -3.1286 -2.9936 -2.9936 -2.6844 -2.6844 -2.1988 -2.1988 -1.6264 -1.6264 -1.4415 -1.4415 -1.1887 -1.1887 -1.0408 -1.0408 0.7338 0.7338 1.1401 1.1401 1.2105 1.2105 1.6459 1.6459 2.6014 2.6014 3.2271 3.2271 3.6476 3.6476 3.7563 3.7563 3.7994 3.7994 3.9718 3.9718 4.4834 4.4834 4.9450 4.9450 8.3278 8.3278 9.4849 9.4849 9.9861 9.9861 10.2766 10.2766 10.5911 10.5911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4617-0.1462 ( 15275 PWs) bands (ev): -14.1064 -14.1064 -13.9798 -13.9798 -13.2511 -13.2511 -12.2027 -12.2027 -11.7220 -11.7220 -11.3671 -11.3671 -3.5394 -3.5394 -2.9612 -2.9612 -2.7916 -2.7916 -1.8874 -1.8874 -1.5477 -1.5477 -1.3598 -1.3598 -1.1765 -1.1765 -1.1088 -1.1088 0.3777 0.3777 1.3180 1.3180 1.3584 1.3584 1.9949 1.9949 2.3316 2.3316 3.3632 3.3632 3.5742 3.5742 3.6815 3.6815 3.8028 3.8028 3.9316 3.9316 4.4220 4.4220 5.3096 5.3096 8.1365 8.1365 9.2687 9.2687 9.3628 9.3628 9.9007 9.9007 9.9973 9.9973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2073 0.0000 ( 15256 PWs) bands (ev): -14.2012 -14.2012 -13.9270 -13.9270 -13.2867 -13.2867 -12.0126 -12.0126 -11.7734 -11.7734 -11.3732 -11.3732 -3.7097 -3.7097 -3.0590 -3.0590 -2.7143 -2.7143 -1.9296 -1.9296 -1.7109 -1.7109 -1.2880 -1.2880 -1.1320 -1.1320 -0.9485 -0.9485 0.2409 0.2409 1.4475 1.4475 1.5549 1.5549 1.6982 1.6982 2.4235 2.4235 3.3552 3.3552 3.7011 3.7011 3.7222 3.7222 3.7801 3.7801 4.0299 4.0299 4.2390 4.2390 5.4652 5.4652 8.4627 8.4627 9.0625 9.0625 9.6303 9.6303 9.8913 9.8913 9.9921 9.9921 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2073 0.2681 ( 15269 PWs) bands (ev): -14.1556 -14.1556 -13.9460 -13.9460 -13.2344 -13.2344 -12.2031 -12.2031 -11.7015 -11.7015 -11.3762 -11.3762 -3.4714 -3.4714 -3.0422 -3.0422 -2.7874 -2.7874 -1.9894 -1.9894 -1.5982 -1.5982 -1.4393 -1.4393 -1.2481 -1.2481 -0.8256 -0.8256 0.3283 0.3283 1.2232 1.2232 1.3828 1.3828 1.9909 1.9909 2.3469 2.3469 3.3276 3.3276 3.6593 3.6593 3.7280 3.7280 3.8151 3.8151 3.9451 3.9451 4.3920 4.3920 5.3277 5.3277 8.5258 8.5258 9.2332 9.2332 9.6238 9.6238 10.0810 10.0810 10.4288 10.4288 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2073 0.5363 ( 15304 PWs) bands (ev): -14.0678 -14.0678 -13.9958 -13.9958 -13.0180 -13.0180 -12.6212 -12.6212 -11.5515 -11.5515 -11.4283 -11.4283 -3.0540 -3.0540 -2.9780 -2.9780 -2.7252 -2.7252 -2.1972 -2.1972 -1.7177 -1.7177 -1.4266 -1.4266 -1.2702 -1.2702 -1.0994 -1.0994 0.8024 0.8024 1.0739 1.0739 1.2049 1.2049 1.6714 1.6714 2.6683 2.6683 3.2178 3.2178 3.6547 3.6547 3.7326 3.7326 3.8802 3.8802 4.0758 4.0758 4.4087 4.4087 4.9366 4.9366 9.0084 9.0084 9.3060 9.3060 9.9268 9.9268 10.2052 10.2052 10.5918 10.5918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2073-0.5363 ( 15304 PWs) bands (ev): -14.0678 -14.0678 -13.9958 -13.9958 -13.0180 -13.0180 -12.6212 -12.6212 -11.5515 -11.5515 -11.4283 -11.4283 -3.0540 -3.0540 -2.9780 -2.9780 -2.7252 -2.7252 -2.1972 -2.1972 -1.7177 -1.7177 -1.4266 -1.4266 -1.2702 -1.2702 -1.0994 -1.0994 0.8024 0.8024 1.0739 1.0739 1.2049 1.2049 1.6714 1.6714 2.6683 2.6683 3.2178 3.2178 3.6547 3.6547 3.7326 3.7326 3.8802 3.8802 4.0758 4.0758 4.4087 4.4087 4.9366 4.9366 9.0084 9.0084 9.3060 9.3060 9.9268 9.9268 10.2052 10.2052 10.5919 10.5919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2073-0.2681 ( 15269 PWs) bands (ev): -14.1556 -14.1556 -13.9460 -13.9460 -13.2344 -13.2344 -12.2031 -12.2031 -11.7015 -11.7015 -11.3762 -11.3762 -3.4714 -3.4714 -3.0422 -3.0422 -2.7874 -2.7874 -1.9894 -1.9894 -1.5982 -1.5982 -1.4393 -1.4393 -1.2481 -1.2481 -0.8256 -0.8256 0.3283 0.3283 1.2232 1.2232 1.3828 1.3828 1.9909 1.9909 2.3469 2.3469 3.3276 3.3276 3.6593 3.6593 3.7280 3.7280 3.8151 3.8151 3.9451 3.9451 4.3920 4.3920 5.3277 5.3277 8.5258 8.5258 9.2332 9.2332 9.6238 9.6238 10.0810 10.0810 10.4288 10.4288 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0943 0.2438 ( 15284 PWs) bands (ev): -14.1069 -14.1069 -13.9687 -13.9687 -13.4000 -13.4000 -12.0060 -12.0060 -11.7018 -11.7018 -11.3826 -11.3826 -3.6875 -3.6875 -3.0010 -3.0010 -2.8164 -2.8164 -1.8263 -1.8263 -1.7369 -1.7369 -1.3558 -1.3558 -1.3350 -1.3350 -0.5961 -0.5961 0.1198 0.1198 1.2009 1.2009 1.5038 1.5038 1.9016 1.9016 2.4291 2.4291 3.3450 3.3450 3.6517 3.6517 3.7292 3.7292 3.8114 3.8114 4.0713 4.0713 4.3644 4.3644 5.4079 5.4079 8.0589 8.0589 8.9344 8.9344 9.4391 9.4391 9.8540 9.8540 10.4871 10.4871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0943 0.5120 ( 15285 PWs) bands (ev): -14.1229 -14.1229 -13.9588 -13.9588 -13.2765 -13.2765 -12.2109 -12.2109 -11.6772 -11.6772 -11.3656 -11.3656 -3.4766 -3.4766 -3.0106 -3.0106 -2.7886 -2.7886 -1.9231 -1.9231 -1.6129 -1.6129 -1.4941 -1.4941 -1.2953 -1.2953 -0.8948 -0.8948 0.3694 0.3694 1.2385 1.2385 1.3324 1.3324 2.1386 2.1386 2.3479 2.3479 3.3737 3.3737 3.5687 3.5687 3.6731 3.6731 3.9124 3.9124 4.0081 4.0081 4.2972 4.2972 5.3098 5.3098 8.2533 8.2533 8.9845 8.9845 9.5071 9.5071 9.9326 9.9326 10.5773 10.5773 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0943 0.7801 ( 15299 PWs) bands (ev): -14.1229 -14.1229 -13.9630 -13.9630 -12.9776 -12.9776 -12.5949 -12.5949 -11.5858 -11.5858 -11.4428 -11.4428 -3.1497 -3.1497 -2.9221 -2.9221 -2.6919 -2.6919 -2.1398 -2.1398 -1.7553 -1.7553 -1.4953 -1.4953 -1.2699 -1.2699 -1.0806 -1.0806 0.7912 0.7912 1.1336 1.1336 1.3353 1.3353 1.6086 1.6086 2.7232 2.7232 3.2526 3.2526 3.6090 3.6090 3.7442 3.7442 3.8522 3.8522 3.9620 3.9620 4.4303 4.4303 4.9169 4.9169 8.3382 8.3382 9.3248 9.3248 9.9182 9.9182 10.4193 10.4193 10.7077 10.7077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1601 0.1219 ( 15260 PWs) bands (ev): -14.1013 -14.1013 -13.9735 -13.9735 -13.3816 -13.3816 -12.0109 -12.0109 -11.7388 -11.7388 -11.3750 -11.3750 -3.7418 -3.7418 -2.9725 -2.9725 -2.7947 -2.7947 -1.8219 -1.8219 -1.5406 -1.5406 -1.4207 -1.4207 -1.2149 -1.2149 -0.7901 -0.7901 0.1598 0.1598 1.2847 1.2847 1.5162 1.5162 1.7599 1.7599 2.5293 2.5293 3.2931 3.2931 3.6126 3.6126 3.7007 3.7007 3.9083 3.9083 3.9488 3.9488 4.3595 4.3595 5.4345 5.4345 8.0280 8.0280 8.9490 8.9490 9.3558 9.3558 9.6710 9.6710 10.1142 10.1142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1601 0.3900 ( 15298 PWs) bands (ev): -14.0809 -14.0809 -13.9767 -13.9767 -13.3118 -13.3118 -12.2071 -12.2071 -11.6654 -11.6654 -11.3789 -11.3789 -3.4811 -3.4811 -2.9756 -2.9756 -2.8483 -2.8483 -1.9131 -1.9131 -1.6892 -1.6892 -1.4621 -1.4621 -1.1991 -1.1991 -0.7006 -0.7006 0.3114 0.3114 1.1583 1.1583 1.3097 1.3097 2.0499 2.0499 2.4070 2.4070 3.3223 3.3223 3.5407 3.5407 3.5970 3.5970 3.8923 3.8923 4.0680 4.0680 4.3225 4.3225 5.3793 5.3793 8.2445 8.2445 8.7671 8.7671 9.6298 9.6298 10.0374 10.0374 10.6018 10.6018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1601 0.6582 ( 15317 PWs) bands (ev): -14.0856 -14.0856 -13.9744 -13.9744 -13.0091 -13.0091 -12.6237 -12.6237 -11.5622 -11.5622 -11.4361 -11.4361 -3.1761 -3.1761 -2.9188 -2.9188 -2.6702 -2.6702 -2.1373 -2.1373 -1.7235 -1.7235 -1.5123 -1.5123 -1.2323 -1.2323 -1.0432 -1.0432 0.8337 0.8337 1.0855 1.0855 1.2644 1.2644 1.6659 1.6659 2.6835 2.6835 3.1487 3.1487 3.5236 3.5236 3.7617 3.7617 3.8853 3.8853 4.0111 4.0111 4.3874 4.3874 4.9964 4.9964 8.6015 8.6015 9.1455 9.1455 9.9964 9.9964 10.1992 10.1992 10.8435 10.8435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1601-0.4144 ( 15298 PWs) bands (ev): -14.0883 -14.0883 -13.9834 -13.9834 -13.0001 -13.0001 -12.5889 -12.5889 -11.5883 -11.5883 -11.4485 -11.4485 -3.1286 -3.1286 -2.9936 -2.9936 -2.6844 -2.6844 -2.1988 -2.1988 -1.6264 -1.6264 -1.4415 -1.4415 -1.1887 -1.1887 -1.0408 -1.0408 0.7338 0.7338 1.1401 1.1401 1.2105 1.2105 1.6459 1.6459 2.6014 2.6014 3.2272 3.2272 3.6476 3.6476 3.7563 3.7563 3.7994 3.7994 3.9718 3.9718 4.4834 4.4834 4.9450 4.9450 8.3279 8.3279 9.4849 9.4849 9.9861 9.9861 10.2766 10.2766 10.5911 10.5911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1601-0.1462 ( 15275 PWs) bands (ev): -14.1064 -14.1064 -13.9798 -13.9798 -13.2511 -13.2511 -12.2027 -12.2027 -11.7220 -11.7220 -11.3671 -11.3671 -3.5394 -3.5394 -2.9612 -2.9612 -2.7916 -2.7916 -1.8874 -1.8874 -1.5477 -1.5477 -1.3598 -1.3598 -1.1765 -1.1765 -1.1088 -1.1088 0.3777 0.3777 1.3180 1.3180 1.3584 1.3584 1.9949 1.9949 2.3316 2.3316 3.3632 3.3632 3.5742 3.5742 3.6815 3.6815 3.8028 3.8028 3.9316 3.9316 4.4220 4.4220 5.3096 5.3096 8.1365 8.1365 9.2687 9.2687 9.3628 9.3628 9.9007 9.9007 9.9972 9.9972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6031 0.4876 ( 15246 PWs) bands (ev): -14.0656 -14.0656 -14.0155 -14.0155 -13.3533 -13.3533 -12.0156 -12.0156 -11.7793 -11.7793 -11.3671 -11.3671 -3.7906 -3.7906 -2.8981 -2.8981 -2.8072 -2.8072 -1.7350 -1.7350 -1.5175 -1.5175 -1.3096 -1.3096 -1.1487 -1.1487 -1.0597 -1.0597 0.2548 0.2548 1.4429 1.4429 1.4819 1.4819 1.6012 1.6012 2.6303 2.6303 3.2297 3.2297 3.6407 3.6407 3.6475 3.6475 3.7085 3.7085 4.0512 4.0512 4.3617 4.3617 5.4432 5.4432 8.0284 8.0284 8.9457 8.9457 9.1318 9.1318 9.4391 9.4391 10.2063 10.2063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6031 0.7558 ( 15282 PWs) bands (ev): -14.0443 -14.0443 -14.0178 -14.0178 -13.2874 -13.2874 -12.1988 -12.1988 -11.7092 -11.7092 -11.3803 -11.3803 -3.5473 -3.5473 -2.9490 -2.9490 -2.8367 -2.8367 -1.9046 -1.9046 -1.5283 -1.5283 -1.4049 -1.4049 -1.0903 -1.0903 -0.8452 -0.8452 0.2637 0.2637 1.2391 1.2391 1.3155 1.3155 1.9013 1.9013 2.3885 2.3885 3.3123 3.3123 3.5944 3.5944 3.6123 3.6123 3.8592 3.8592 3.9396 3.9396 4.4327 4.4327 5.3686 5.3686 8.0673 8.0673 9.0603 9.0603 9.5788 9.5788 9.7236 9.7236 10.3694 10.3694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6031 1.0239 ( 15320 PWs) bands (ev): -14.0231 -14.0231 -14.0206 -14.0206 -13.0357 -13.0357 -12.6159 -12.6159 -11.5639 -11.5639 -11.4422 -11.4422 -3.1269 -3.1269 -3.0375 -3.0375 -2.6462 -2.6462 -2.1786 -2.1786 -1.6000 -1.6000 -1.4555 -1.4555 -1.1790 -1.1790 -0.9958 -0.9958 0.8007 0.8007 1.0815 1.0815 1.1445 1.1445 1.7109 1.7109 2.5613 2.5613 3.1349 3.1349 3.5303 3.5303 3.6527 3.6527 3.9019 3.9019 4.0653 4.0653 4.4569 4.4569 5.0206 5.0206 8.6325 8.6325 9.0878 9.0878 10.0496 10.0496 10.3984 10.3984 10.6284 10.6284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.3521 ev ! total energy = -248.60536536 Ry Harris-Foulkes estimate = -248.60536534 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -92.14072215 Ry hartree contribution = 73.06831701 Ry xc contribution = -67.33812536 Ry ewald contribution = -162.19483486 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 26 iterations Writing output data file CsSbO2.save init_run : 4.94s CPU 5.12s WALL ( 1 calls) electrons : 457.45s CPU 462.87s WALL ( 1 calls) Called by init_run: wfcinit : 4.23s CPU 4.30s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 400.24s CPU 405.28s WALL ( 26 calls) sum_band : 49.93s CPU 50.16s WALL ( 26 calls) v_of_rho : 0.20s CPU 0.18s WALL ( 27 calls) v_h : 0.02s CPU 0.01s WALL ( 27 calls) v_xc : 0.18s CPU 0.17s WALL ( 27 calls) newd : 6.90s CPU 6.96s WALL ( 27 calls) mix_rho : 0.25s CPU 0.27s WALL ( 26 calls) Called by c_bands: init_us_2 : 2.44s CPU 2.60s WALL ( 2226 calls) cegterg : 357.42s CPU 359.69s WALL ( 1092 calls) Called by sum_band: sum_band:bec : 3.19s CPU 3.21s WALL ( 1092 calls) addusdens : 1.84s CPU 1.84s WALL ( 26 calls) Called by *egterg: h_psi : 259.62s CPU 261.39s WALL ( 4639 calls) s_psi : 14.87s CPU 15.05s WALL ( 4639 calls) g_psi : 0.82s CPU 0.79s WALL ( 3505 calls) cdiaghg : 36.90s CPU 37.02s WALL ( 4597 calls) cegterg:over : 16.36s CPU 16.46s WALL ( 3505 calls) cegterg:upda : 14.86s CPU 15.10s WALL ( 3505 calls) cegterg:last : 5.48s CPU 5.47s WALL ( 1176 calls) cdiaghg:chol : 2.18s CPU 2.19s WALL ( 4597 calls) cdiaghg:inve : 1.48s CPU 1.45s WALL ( 4597 calls) cdiaghg:para : 2.42s CPU 2.46s WALL ( 9194 calls) Called by h_psi: h_psi:vloc : 217.34s CPU 218.94s WALL ( 4639 calls) h_psi:vnl : 41.22s CPU 41.38s WALL ( 4639 calls) add_vuspsi : 23.16s CPU 23.22s WALL ( 4639 calls) General routines calbec : 23.54s CPU 23.69s WALL ( 5731 calls) fft : 0.30s CPU 0.36s WALL ( 821 calls) ffts : 0.09s CPU 0.09s WALL ( 212 calls) fftw : 239.09s CPU 240.72s WALL ( 986744 calls) interpolate : 0.20s CPU 0.20s WALL ( 212 calls) Parallel routines fft_scatter : 76.52s CPU 76.80s WALL ( 987777 calls) PWSCF : 7m49.44s CPU 7m57.39s WALL This run was terminated on: 17:36: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=