Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 6:53:25 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 41 11 2851 2851 399 Max 42 42 12 2862 2862 404 Sum 2965 2965 811 205499 205499 28867 bravais-lattice index = 14 lattice parameter (alat) = 9.2606 a.u. unit-cell volume = 1454.6803 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 9.260602 celldm(2)= 1.057361 celldm(3)= 1.732313 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 1.057361 0.000000 ) a(3) = ( 0.000000 0.000000 1.732313 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.945750 -0.000000 ) b(3) = ( 0.000000 0.000000 0.577263 ) 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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. # 3 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) Sb 5.00 121.76000 Sb( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5286807 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8661565 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5286807 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8661565 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5286807 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8661565 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5286807 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8661565 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 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 0.1924210), wk = 0.0266667 k( 3) = ( 0.0000000 0.1891501 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.1891501 0.1924210), wk = 0.0533333 k( 5) = ( 0.0000000 0.3783001 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.3783001 0.1924210), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.1924210), wk = 0.0533333 k( 9) = ( 0.2000000 0.1891501 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.1891501 0.1924210), wk = 0.1066667 k( 11) = ( 0.2000000 0.3783001 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.3783001 0.1924210), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.1924210), wk = 0.0533333 k( 15) = ( 0.4000000 0.1891501 -0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.1891501 0.1924210), wk = 0.1066667 k( 17) = ( 0.4000000 0.3783001 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.3783001 0.1924210), 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 = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1066667 k( 13) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.2000000 0.3333333), wk = 0.1066667 k( 17) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 205499 G-vectors FFT dimensions: ( 60, 64, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.40 Mb ( 742, 124) NL pseudopotentials 2.04 Mb ( 371, 360) Each V/rho on FFT grid 0.12 Mb ( 7680) Each G-vector array 0.02 Mb ( 2855) G-vector shells 0.01 Mb ( 1448) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.62 Mb ( 742, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.36 Mb ( 360, 2, 124) Arrays for rho mixing 0.94 Mb ( 7680, 8) Initial potential from superposition of free atoms starting charge 103.97922, renormalised to 104.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 75.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 23.3 secs total energy = -525.66889670 Ry Harris-Foulkes estimate = -530.01060521 Ry estimated scf accuracy < 5.76576207 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-03, avg # of iterations = 3.1 total cpu time spent up to now is 41.2 secs total energy = -527.41494360 Ry Harris-Foulkes estimate = -530.49124091 Ry estimated scf accuracy < 6.42079634 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-03, avg # of iterations = 1.1 negative rho (up, down): 1.434E-03 0.000E+00 total cpu time spent up to now is 51.9 secs total energy = -527.44787290 Ry Harris-Foulkes estimate = -527.97630835 Ry estimated scf accuracy < 0.87424724 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-04, avg # of iterations = 4.1 negative rho (up, down): 8.115E-03 0.000E+00 total cpu time spent up to now is 72.4 secs total energy = -528.71659276 Ry Harris-Foulkes estimate = -529.18514272 Ry estimated scf accuracy < 1.77192773 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-04, avg # of iterations = 1.0 negative rho (up, down): 2.329E-02 0.000E+00 total cpu time spent up to now is 83.0 secs total energy = -528.63023724 Ry Harris-Foulkes estimate = -528.75719889 Ry estimated scf accuracy < 0.81704593 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-04, avg # of iterations = 2.1 negative rho (up, down): 3.049E-02 0.000E+00 total cpu time spent up to now is 96.4 secs total energy = -528.73059413 Ry Harris-Foulkes estimate = -528.72475039 Ry estimated scf accuracy < 0.19257649 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-04, avg # of iterations = 1.0 negative rho (up, down): 6.861E-04 0.000E+00 total cpu time spent up to now is 107.1 secs total energy = -528.67588519 Ry Harris-Foulkes estimate = -528.73388534 Ry estimated scf accuracy < 0.19691556 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-04, avg # of iterations = 2.0 negative rho (up, down): 1.399E-03 0.000E+00 total cpu time spent up to now is 119.8 secs total energy = -528.68525766 Ry Harris-Foulkes estimate = -528.70386280 Ry estimated scf accuracy < 0.13939644 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 1.7 negative rho (up, down): 2.430E-07 0.000E+00 total cpu time spent up to now is 130.9 secs total energy = -528.69296912 Ry Harris-Foulkes estimate = -528.69051083 Ry estimated scf accuracy < 0.09385954 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.02E-05, avg # of iterations = 1.1 total cpu time spent up to now is 141.6 secs total energy = -528.66288158 Ry Harris-Foulkes estimate = -528.69506219 Ry estimated scf accuracy < 0.10785716 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.02E-05, avg # of iterations = 1.8 total cpu time spent up to now is 152.8 secs total energy = -528.65193521 Ry Harris-Foulkes estimate = -528.66815387 Ry estimated scf accuracy < 0.04534038 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-05, avg # of iterations = 3.2 total cpu time spent up to now is 170.0 secs total energy = -528.66755958 Ry Harris-Foulkes estimate = -528.66748605 Ry estimated scf accuracy < 0.00056376 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-07, avg # of iterations = 7.9 total cpu time spent up to now is 192.5 secs total energy = -528.66681615 Ry Harris-Foulkes estimate = -528.66779936 Ry estimated scf accuracy < 0.00060041 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-07, avg # of iterations = 3.0 total cpu time spent up to now is 210.4 secs total energy = -528.66712722 Ry Harris-Foulkes estimate = -528.66738317 Ry estimated scf accuracy < 0.00048780 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-07, avg # of iterations = 2.0 total cpu time spent up to now is 223.2 secs total energy = -528.66702876 Ry Harris-Foulkes estimate = -528.66718595 Ry estimated scf accuracy < 0.00015917 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-07, avg # of iterations = 3.0 total cpu time spent up to now is 241.4 secs total energy = -528.66711250 Ry Harris-Foulkes estimate = -528.66716704 Ry estimated scf accuracy < 0.00012909 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 3.0 total cpu time spent up to now is 254.5 secs total energy = -528.66711722 Ry Harris-Foulkes estimate = -528.66712913 Ry estimated scf accuracy < 0.00002075 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-08, avg # of iterations = 4.5 total cpu time spent up to now is 272.5 secs total energy = -528.66713348 Ry Harris-Foulkes estimate = -528.66713638 Ry estimated scf accuracy < 0.00001303 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 2.3 total cpu time spent up to now is 285.8 secs total energy = -528.66713053 Ry Harris-Foulkes estimate = -528.66713589 Ry estimated scf accuracy < 0.00000632 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-09, avg # of iterations = 2.0 total cpu time spent up to now is 300.1 secs total energy = -528.66713296 Ry Harris-Foulkes estimate = -528.66713384 Ry estimated scf accuracy < 0.00000242 Ry iteration # 21 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-09, avg # of iterations = 2.0 total cpu time spent up to now is 312.4 secs total energy = -528.66712726 Ry Harris-Foulkes estimate = -528.66713316 Ry estimated scf accuracy < 0.00000214 Ry iteration # 22 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-09, avg # of iterations = 3.0 total cpu time spent up to now is 330.7 secs total energy = -528.66712902 Ry Harris-Foulkes estimate = -528.66713084 Ry estimated scf accuracy < 0.00000263 Ry iteration # 23 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-09, avg # of iterations = 3.0 total cpu time spent up to now is 346.7 secs total energy = -528.66712981 Ry Harris-Foulkes estimate = -528.66712980 Ry estimated scf accuracy < 0.00000016 Ry iteration # 24 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-10, avg # of iterations = 3.5 total cpu time spent up to now is 360.4 secs total energy = -528.66712974 Ry Harris-Foulkes estimate = -528.66712983 Ry estimated scf accuracy < 0.00000012 Ry iteration # 25 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 2.2 total cpu time spent up to now is 374.2 secs total energy = -528.66712967 Ry Harris-Foulkes estimate = -528.66712977 Ry estimated scf accuracy < 0.00000003 Ry iteration # 26 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-11, avg # of iterations = 3.0 total cpu time spent up to now is 391.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25661 PWs) bands (ev): -37.0730 -37.0730 -37.0729 -37.0729 -37.0355 -37.0355 -37.0353 -37.0353 -13.9822 -13.9822 -13.2292 -13.2292 -12.6978 -12.6978 -12.0463 -12.0463 -11.7280 -11.7280 -11.6182 -11.6182 -11.4732 -11.4732 -11.1562 -11.1562 -11.1477 -11.1477 -11.0527 -11.0527 -10.8647 -10.8647 -10.7807 -10.7807 -4.2186 -4.2186 -2.4844 -2.4844 -2.3571 -2.3571 -0.5265 -0.5265 0.1164 0.1164 0.2074 0.2074 0.2936 0.2936 0.7045 0.7045 0.8416 0.8416 1.2410 1.2410 1.2468 1.2468 1.4719 1.4719 1.5148 1.5148 2.5905 2.5905 2.6390 2.6390 2.9415 2.9415 3.0143 3.0143 3.1130 3.1130 3.1743 3.1743 3.3919 3.3919 3.7128 3.7128 3.7482 3.7482 3.9417 3.9417 4.0216 4.0216 4.0580 4.0580 4.0775 4.0775 4.1380 4.1380 4.4506 4.4506 4.4547 4.4547 4.6048 4.6048 4.6539 4.6539 4.7819 4.7819 4.8263 4.8263 4.9286 4.9286 5.1229 5.1229 5.4636 5.4636 8.0083 8.0083 9.9504 9.9504 10.5077 10.5077 11.7501 11.7501 12.0192 12.0192 13.0030 13.0030 13.0758 13.0758 14.0191 14.0191 14.7075 14.7075 14.8763 14.8763 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1924 ( 25644 PWs) bands (ev): -37.0730 -37.0730 -37.0729 -37.0729 -37.0354 -37.0354 -37.0354 -37.0354 -13.8680 -13.8680 -13.5482 -13.5482 -12.2836 -12.2836 -11.9721 -11.9721 -11.8026 -11.8026 -11.7354 -11.7354 -11.5893 -11.5893 -11.3944 -11.3944 -10.9942 -10.9942 -10.9899 -10.9899 -10.8179 -10.8179 -10.7850 -10.7850 -3.9682 -3.9682 -3.3073 -3.3073 -1.5017 -1.5017 -0.7612 -0.7612 0.0280 0.0280 0.0457 0.0457 0.3040 0.3040 0.5229 0.5229 0.6201 0.6201 0.9571 0.9571 1.8067 1.8067 2.0413 2.0413 2.1087 2.1087 2.3275 2.3275 2.6556 2.6556 2.7824 2.7824 2.8444 2.8444 3.0770 3.0770 3.2525 3.2525 3.2612 3.2612 3.6985 3.6985 3.7054 3.7054 4.0393 4.0393 4.0951 4.0951 4.0983 4.0983 4.1654 4.1654 4.3132 4.3132 4.3214 4.3214 4.3883 4.3883 4.4163 4.4163 4.5409 4.5409 4.5926 4.5926 4.8953 4.8953 4.9434 4.9434 4.9928 4.9928 5.2816 5.2816 8.5364 8.5364 9.4572 9.4572 10.8381 10.8381 11.4520 11.4520 12.4288 12.4288 13.2499 13.2499 13.5191 13.5191 13.7600 13.7600 14.5075 14.5075 14.7131 14.7131 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1892-0.0000 ( 25646 PWs) bands (ev): -37.0730 -37.0730 -37.0729 -37.0729 -37.0354 -37.0354 -37.0354 -37.0354 -13.8686 -13.8686 -13.1149 -13.1149 -12.7794 -12.7794 -12.1129 -12.1129 -11.8461 -11.8461 -11.6775 -11.6775 -11.6181 -11.6181 -11.2453 -11.2453 -11.1016 -11.1016 -10.9513 -10.9513 -10.8450 -10.8450 -10.7217 -10.7217 -4.0255 -4.0255 -2.5624 -2.5624 -2.2345 -2.2345 -0.6866 -0.6866 0.1466 0.1466 0.2237 0.2237 0.4195 0.4195 0.5145 0.5145 1.1847 1.1847 1.1972 1.1972 1.3776 1.3776 1.4119 1.4119 1.5890 1.5890 2.3631 2.3631 2.6521 2.6521 2.9137 2.9137 3.0447 3.0447 3.2004 3.2004 3.2034 3.2034 3.3469 3.3469 3.6273 3.6273 3.7448 3.7448 3.8070 3.8070 3.8316 3.8316 3.9447 3.9447 3.9875 3.9875 4.0482 4.0482 4.5037 4.5037 4.5398 4.5398 4.6841 4.6841 4.7279 4.7279 4.8275 4.8275 4.8436 4.8436 4.9844 4.9844 5.1710 5.1710 5.4343 5.4343 8.4773 8.4773 9.9147 9.9147 10.5468 10.5468 11.6208 11.6208 12.3639 12.3639 12.7005 12.7005 13.2152 13.2152 13.4520 13.4520 14.3516 14.3516 14.7395 14.7395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1892 0.1924 ( 25663 PWs) bands (ev): -37.0730 -37.0730 -37.0729 -37.0729 -37.0354 -37.0354 -37.0354 -37.0354 -13.7582 -13.7582 -13.4482 -13.4482 -12.4190 -12.4190 -12.0478 -12.0478 -11.9932 -11.9932 -11.7365 -11.7365 -11.5641 -11.5641 -11.3927 -11.3927 -11.0159 -11.0159 -10.9704 -10.9704 -10.7983 -10.7983 -10.7400 -10.7400 -3.8135 -3.8135 -3.2373 -3.2373 -1.4929 -1.4929 -0.8290 -0.8290 0.0192 0.0192 0.0428 0.0428 0.3217 0.3217 0.4368 0.4368 0.9438 0.9438 1.0477 1.0477 1.7526 1.7526 1.8924 1.8924 2.0377 2.0377 2.2218 2.2218 2.5409 2.5409 2.9241 2.9241 3.0427 3.0427 3.1194 3.1194 3.2688 3.2688 3.3699 3.3699 3.5685 3.5685 3.6547 3.6547 3.7540 3.7540 3.7777 3.7777 4.0186 4.0186 4.1492 4.1492 4.1661 4.1661 4.4669 4.4669 4.4799 4.4799 4.5838 4.5838 4.5934 4.5934 4.6675 4.6675 4.8781 4.8781 5.0324 5.0324 5.0739 5.0739 5.2620 5.2620 8.8803 8.8803 9.5959 9.5959 10.7691 10.7691 11.3251 11.3251 12.7140 12.7140 13.0728 13.0728 13.3635 13.3635 13.6725 13.6725 14.0291 14.0291 14.4010 14.4010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3783-0.0000 ( 25666 PWs) bands (ev): -37.0730 -37.0730 -37.0729 -37.0729 -37.0354 -37.0354 -37.0354 -37.0354 -13.5506 -13.5506 -13.1165 -13.1165 -12.7899 -12.7899 -12.3211 -12.3211 -12.0807 -12.0807 -11.8814 -11.8814 -11.5289 -11.5289 -11.3777 -11.3777 -10.9914 -10.9914 -10.8823 -10.8823 -10.8104 -10.8104 -10.7189 -10.7189 -3.5652 -3.5652 -3.0308 -3.0308 -1.6458 -1.6458 -1.0752 -1.0752 0.0640 0.0640 0.1678 0.1678 0.7848 0.7848 0.9692 0.9692 1.0956 1.0956 1.1657 1.1657 1.2393 1.2393 1.5489 1.5489 1.7940 1.7940 2.0088 2.0088 2.5807 2.5807 2.7787 2.7787 2.9281 2.9281 3.0257 3.0257 3.1024 3.1024 3.1322 3.1322 3.5635 3.5635 3.6938 3.6938 3.6993 3.6993 3.8386 3.8386 4.0505 4.0505 4.0530 4.0530 4.2312 4.2312 4.5030 4.5030 4.6516 4.6516 4.7587 4.7587 4.8687 4.8687 4.8718 4.8718 4.8887 4.8887 4.9274 4.9274 5.2303 5.2303 5.3398 5.3398 9.2532 9.2532 9.7380 9.7380 10.7805 10.7805 11.2327 11.2327 12.5081 12.5081 12.8780 12.8780 13.2210 13.2210 13.3485 13.3485 13.7104 13.7104 13.9250 13.9250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3783 0.1924 ( 25662 PWs) bands (ev): -37.0730 -37.0730 -37.0729 -37.0729 -37.0354 -37.0354 -37.0354 -37.0354 -13.4638 -13.4638 -13.2515 -13.2515 -12.7219 -12.7219 -12.5013 -12.5013 -11.9353 -11.9353 -11.8215 -11.8215 -11.4870 -11.4870 -11.4108 -11.4108 -10.9635 -10.9635 -10.8817 -10.8817 -10.8449 -10.8449 -10.7672 -10.7672 -3.4883 -3.4883 -3.2438 -3.2438 -1.3045 -1.3045 -1.0136 -1.0136 -0.0351 -0.0351 0.0003 0.0003 0.4359 0.4359 0.5918 0.5918 1.1759 1.1759 1.3186 1.3186 1.6347 1.6347 1.6724 1.6724 2.0118 2.0118 2.1017 2.1017 2.5140 2.5140 2.6816 2.6816 2.7828 2.7828 2.8433 2.8433 3.3471 3.3471 3.3600 3.3600 3.4271 3.4271 3.5028 3.5028 3.8792 3.8792 3.9695 3.9695 4.1478 4.1478 4.1741 4.1741 4.2604 4.2604 4.5398 4.5398 4.5561 4.5561 4.5938 4.5938 4.7244 4.7244 4.7622 4.7622 4.8678 4.8678 4.9456 4.9456 5.1143 5.1143 5.1862 5.1862 9.4991 9.4991 9.7888 9.7888 10.7095 10.7095 10.9895 10.9895 12.7948 12.7948 13.0093 13.0093 13.3055 13.3055 13.6515 13.6515 13.8109 13.8109 13.9497 13.9497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 25650 PWs) bands (ev): -37.0695 -37.0695 -37.0693 -37.0693 -37.0390 -37.0390 -37.0389 -37.0389 -13.9016 -13.9016 -13.2795 -13.2795 -12.5974 -12.5974 -12.0260 -12.0260 -11.7413 -11.7413 -11.6278 -11.6278 -11.5094 -11.5094 -11.3421 -11.3421 -11.1496 -11.1496 -11.0646 -11.0646 -10.8208 -10.8208 -10.7918 -10.7918 -4.0486 -4.0486 -2.6704 -2.6704 -2.1832 -2.1832 -0.7554 -0.7554 0.0669 0.0669 0.1855 0.1855 0.3628 0.3628 0.6491 0.6491 0.7632 0.7632 0.8175 0.8175 1.4712 1.4712 1.4896 1.4896 1.8763 1.8763 2.6252 2.6252 2.6574 2.6574 2.8998 2.8998 3.0034 3.0034 3.0705 3.0705 3.2411 3.2411 3.2900 3.2900 3.6218 3.6218 3.7104 3.7104 4.0199 4.0199 4.1481 4.1481 4.1511 4.1511 4.2335 4.2335 4.3348 4.3348 4.4542 4.4542 4.4624 4.4624 4.5440 4.5440 4.6870 4.6870 4.7132 4.7132 4.8703 4.8703 4.9153 4.9153 5.0068 5.0068 5.3868 5.3868 8.3942 8.3942 10.0896 10.0896 10.2065 10.2065 11.2746 11.2746 12.2638 12.2638 13.2514 13.2514 13.5094 13.5094 13.6625 13.6625 14.7008 14.7008 14.8011 14.8011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.1924 ( 25677 PWs) bands (ev): -37.0694 -37.0694 -37.0694 -37.0694 -37.0390 -37.0390 -37.0390 -37.0390 -13.7981 -13.7981 -13.5192 -13.5192 -12.2956 -12.2956 -11.9755 -11.9755 -11.8213 -11.8213 -11.7891 -11.7891 -11.5680 -11.5680 -11.3675 -11.3675 -11.0723 -11.0723 -11.0281 -11.0281 -10.8153 -10.8153 -10.8014 -10.8014 -3.8414 -3.8414 -3.2743 -3.2743 -1.5753 -1.5753 -1.0040 -1.0040 0.1020 0.1020 0.2407 0.2407 0.2680 0.2680 0.4123 0.4123 0.6605 0.6605 0.9797 0.9797 1.5818 1.5818 1.9750 1.9750 2.1341 2.1341 2.2625 2.2625 2.5107 2.5107 2.6181 2.6181 3.0917 3.0917 3.2310 3.2310 3.3059 3.3059 3.5927 3.5927 3.6744 3.6744 3.8455 3.8455 3.9185 3.9185 4.0272 4.0272 4.0601 4.0601 4.1994 4.1994 4.3031 4.3031 4.3357 4.3357 4.4211 4.4211 4.4300 4.4300 4.5887 4.5887 4.6947 4.6947 4.8901 4.8901 4.9096 4.9096 4.9791 4.9791 5.2532 5.2532 8.8122 8.8122 9.5544 9.5544 10.7307 10.7307 11.1975 11.1975 12.5229 12.5229 13.1499 13.1499 13.6751 13.6751 13.8541 13.8541 14.3863 14.3863 14.5278 14.5278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1892-0.0000 ( 25680 PWs) bands (ev): -37.0694 -37.0694 -37.0693 -37.0693 -37.0390 -37.0390 -37.0389 -37.0389 -13.7874 -13.7874 -13.1643 -13.1643 -12.6804 -12.6804 -12.0959 -12.0959 -11.8506 -11.8506 -11.6979 -11.6979 -11.6249 -11.6249 -11.4070 -11.4070 -11.1139 -11.1139 -10.9804 -10.9804 -10.8244 -10.8244 -10.7346 -10.7346 -3.8546 -3.8546 -2.4309 -2.4309 -2.3891 -2.3891 -0.9033 -0.9033 0.0880 0.0880 0.1814 0.1814 0.4491 0.4491 0.5210 0.5210 0.7636 0.7636 1.2856 1.2856 1.4376 1.4376 1.4987 1.4987 1.8888 1.8888 2.3748 2.3748 2.6172 2.6172 2.8872 2.8872 2.9328 2.9328 3.2110 3.2110 3.3938 3.3938 3.4431 3.4431 3.6299 3.6299 3.7153 3.7153 3.8437 3.8437 3.9684 3.9684 3.9762 3.9762 4.1222 4.1222 4.2053 4.2053 4.3010 4.3010 4.5756 4.5756 4.6097 4.6097 4.7375 4.7375 4.7850 4.7850 4.8473 4.8473 4.9863 4.9863 5.1195 5.1195 5.3661 5.3661 8.7602 8.7602 9.9918 9.9918 10.2992 10.2992 11.1954 11.1954 12.5307 12.5307 13.0082 13.0082 13.2412 13.2412 13.5797 13.5797 14.3477 14.3477 14.6881 14.6881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1892 0.1924 ( 25667 PWs) bands (ev): -37.0694 -37.0694 -37.0694 -37.0694 -37.0390 -37.0390 -37.0390 -37.0390 -13.6871 -13.6871 -13.4140 -13.4140 -12.4059 -12.4059 -12.0720 -12.0720 -11.9769 -11.9769 -11.7765 -11.7765 -11.5884 -11.5884 -11.4197 -11.4197 -11.0898 -11.0898 -10.9814 -10.9814 -10.7953 -10.7953 -10.7525 -10.7525 -3.6874 -3.6874 -3.1472 -3.1472 -1.6471 -1.6471 -1.1060 -1.1060 0.0116 0.0116 0.2118 0.2118 0.3941 0.3941 0.5519 0.5519 0.7620 0.7620 1.0352 1.0352 1.5226 1.5226 2.0337 2.0337 2.1174 2.1174 2.2180 2.2180 2.5793 2.5793 2.7382 2.7382 2.9910 2.9910 3.2648 3.2648 3.3613 3.3613 3.4673 3.4673 3.5246 3.5246 3.7390 3.7390 3.8045 3.8045 3.9036 3.9036 3.9551 3.9551 4.1967 4.1967 4.2935 4.2935 4.3496 4.3496 4.4853 4.4853 4.5266 4.5266 4.5806 4.5806 4.7297 4.7297 4.9504 4.9504 4.9615 4.9615 5.0489 5.0489 5.2370 5.2370 9.0860 9.0860 9.6730 9.6730 10.6456 10.6456 11.1051 11.1051 12.6949 12.6949 13.1139 13.1139 13.3178 13.3178 13.7364 13.7364 13.9405 13.9405 14.5810 14.5810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3783-0.0000 ( 25660 PWs) bands (ev): -37.0694 -37.0694 -37.0693 -37.0693 -37.0390 -37.0390 -37.0390 -37.0390 -13.4670 -13.4670 -13.0269 -13.0269 -12.8370 -12.8370 -12.3708 -12.3708 -12.0250 -12.0250 -11.8501 -11.8501 -11.5869 -11.5869 -11.4898 -11.4898 -11.0037 -11.0037 -10.8823 -10.8823 -10.8497 -10.8497 -10.7469 -10.7469 -3.3932 -3.3932 -2.8605 -2.8605 -1.8615 -1.8615 -1.2971 -1.2971 0.0526 0.0526 0.1468 0.1468 0.6298 0.6298 0.7537 0.7537 1.0049 1.0049 1.3264 1.3264 1.4565 1.4565 1.6830 1.6830 1.7828 1.7828 2.0381 2.0381 2.6745 2.6745 2.7676 2.7676 2.7947 2.7947 2.9652 2.9652 3.3155 3.3155 3.3932 3.3932 3.7097 3.7097 3.7820 3.7820 3.9260 3.9260 3.9485 3.9485 4.0348 4.0348 4.0885 4.0885 4.1399 4.1399 4.3474 4.3474 4.5694 4.5694 4.5799 4.5799 4.7843 4.7843 4.8114 4.8114 4.8824 4.8824 4.9407 4.9407 5.2211 5.2211 5.3062 5.3062 9.3543 9.3543 9.7495 9.7495 10.5534 10.5534 10.9287 10.9287 12.7360 12.7360 12.9409 12.9409 13.1883 13.1883 13.5792 13.5792 13.8754 13.8754 14.0159 14.0159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3783 0.1924 ( 25692 PWs) bands (ev): -37.0694 -37.0694 -37.0694 -37.0694 -37.0390 -37.0390 -37.0390 -37.0390 -13.3879 -13.3879 -13.1811 -13.1811 -12.7268 -12.7268 -12.5000 -12.5000 -11.9353 -11.9353 -11.8171 -11.8171 -11.5622 -11.5622 -11.5240 -11.5240 -10.9940 -10.9940 -10.9060 -10.9060 -10.8400 -10.8400 -10.7568 -10.7568 -3.3917 -3.3917 -3.0173 -3.0173 -1.6293 -1.6293 -1.3415 -1.3415 -0.0004 -0.0004 0.1534 0.1534 0.5687 0.5687 0.7732 0.7732 1.0633 1.0633 1.1477 1.1477 1.5025 1.5025 1.7555 1.7555 1.9583 1.9583 2.3240 2.3240 2.6155 2.6155 2.6739 2.6739 2.8336 2.8336 2.9074 2.9074 3.1372 3.1372 3.5322 3.5322 3.5736 3.5736 3.6758 3.6758 3.8083 3.8083 3.9641 3.9641 4.1344 4.1344 4.2299 4.2299 4.3814 4.3814 4.3905 4.3905 4.4696 4.4696 4.5262 4.5262 4.6085 4.6085 4.7908 4.7908 4.8701 4.8701 4.9588 4.9588 5.0989 5.0989 5.2121 5.2121 9.5675 9.5675 9.8083 9.8083 10.5675 10.5675 10.8305 10.8305 12.7012 12.7012 12.8710 12.8710 13.4080 13.4080 13.6504 13.6504 13.7848 13.7848 14.3869 14.3869 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 25716 PWs) bands (ev): -37.0601 -37.0601 -37.0599 -37.0599 -37.0485 -37.0485 -37.0483 -37.0483 -13.6917 -13.6917 -13.4460 -13.4460 -12.3307 -12.3307 -12.0599 -12.0599 -11.7202 -11.7202 -11.6598 -11.6598 -11.6160 -11.6160 -11.6090 -11.6090 -11.1330 -11.1330 -11.0962 -11.0962 -10.8047 -10.8047 -10.8030 -10.8030 -3.6216 -3.6216 -3.1081 -3.1081 -1.7592 -1.7592 -1.2454 -1.2454 0.0810 0.0810 0.1862 0.1862 0.3099 0.3099 0.3893 0.3893 0.6183 0.6183 0.7271 0.7271 1.7065 1.7065 1.8934 1.8934 2.1864 2.1864 2.2387 2.2387 2.3718 2.3718 2.6391 2.6391 3.0163 3.0163 3.1950 3.1950 3.2557 3.2557 3.5841 3.5841 3.8347 3.8347 3.9842 3.9842 4.0032 4.0032 4.1069 4.1069 4.2333 4.2333 4.2505 4.2505 4.3195 4.3195 4.3790 4.3790 4.5013 4.5013 4.6054 4.6054 4.6116 4.6116 4.7229 4.7229 4.9480 4.9480 4.9538 4.9538 5.0922 5.0922 5.2386 5.2386 9.0686 9.0686 9.6615 9.6615 10.3854 10.3854 10.7335 10.7335 12.6480 12.6480 13.0102 13.0102 13.9335 13.9335 14.1465 14.1465 14.4059 14.4059 14.5787 14.5787 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1924 ( 25689 PWs) bands (ev): -37.0600 -37.0600 -37.0600 -37.0600 -37.0484 -37.0484 -37.0484 -37.0484 -13.6342 -13.6342 -13.5112 -13.5112 -12.2816 -12.2816 -12.1266 -12.1266 -11.8386 -11.8386 -11.7954 -11.7954 -11.4756 -11.4756 -11.3475 -11.3475 -11.1818 -11.1818 -11.1154 -11.1154 -10.8291 -10.8291 -10.8270 -10.8270 -3.5563 -3.5563 -3.3182 -3.3182 -1.5765 -1.5765 -1.3544 -1.3544 0.0644 0.0644 0.1614 0.1614 0.3814 0.3814 0.5136 0.5136 0.7990 0.7990 0.9077 0.9077 1.4207 1.4207 1.7033 1.7033 2.0228 2.0228 2.2383 2.2383 2.4760 2.4760 2.7731 2.7731 3.0671 3.0671 3.3855 3.3855 3.4187 3.4187 3.5819 3.5819 3.7172 3.7172 3.8103 3.8103 3.9663 3.9663 4.0292 4.0292 4.2025 4.2025 4.2593 4.2593 4.3588 4.3588 4.4300 4.4300 4.4634 4.4634 4.5473 4.5473 4.6025 4.6025 4.7089 4.7089 4.8799 4.8799 4.9072 4.9072 5.0725 5.0725 5.1535 5.1535 9.3086 9.3086 9.6083 9.6083 10.6200 10.6200 10.8049 10.8049 12.7008 12.7008 12.8983 12.8983 13.8229 13.8229 14.0566 14.0566 14.1949 14.1949 14.4485 14.4485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1892-0.0000 ( 25702 PWs) bands (ev): -37.0601 -37.0601 -37.0599 -37.0599 -37.0484 -37.0484 -37.0483 -37.0483 -13.5760 -13.5760 -13.3296 -13.3296 -12.4196 -12.4196 -12.1500 -12.1500 -11.8321 -11.8321 -11.7053 -11.7053 -11.6863 -11.6863 -11.6587 -11.6587 -11.1083 -11.1083 -11.0492 -11.0492 -10.8030 -10.8030 -10.7691 -10.7691 -3.4193 -3.4193 -2.8854 -2.8854 -1.9595 -1.9595 -1.4088 -1.4088 0.0906 0.0906 0.1547 0.1547 0.2982 0.2982 0.3679 0.3679 0.7292 0.7292 1.0121 1.0121 1.7546 1.7546 1.8714 1.8714 2.0618 2.0618 2.2138 2.2138 2.4852 2.4852 2.9592 2.9592 3.0520 3.0520 3.1057 3.1057 3.3506 3.3506 3.4629 3.4629 3.8301 3.8301 3.8466 3.8466 3.9669 3.9669 4.0884 4.0884 4.1651 4.1651 4.1975 4.1975 4.3097 4.3097 4.3730 4.3730 4.3915 4.3915 4.5219 4.5219 4.5430 4.5430 4.7118 4.7118 4.9666 4.9666 5.0452 5.0452 5.0616 5.0616 5.2286 5.2286 9.2979 9.2979 9.8201 9.8201 10.2380 10.2380 10.6549 10.6549 12.7244 12.7244 12.9523 12.9523 13.6048 13.6048 13.9937 13.9937 14.3345 14.3345 14.5428 14.5428 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1892 0.1924 ( 25680 PWs) bands (ev): -37.0600 -37.0600 -37.0600 -37.0600 -37.0484 -37.0484 -37.0484 -37.0484 -13.5199 -13.5199 -13.3970 -13.3970 -12.3483 -12.3483 -12.1923 -12.1923 -11.9350 -11.9350 -11.8668 -11.8668 -11.5723 -11.5723 -11.4874 -11.4874 -11.1254 -11.1254 -11.0593 -11.0593 -10.7956 -10.7956 -10.7793 -10.7793 -3.3782 -3.3782 -3.1096 -3.1096 -1.7712 -1.7712 -1.5231 -1.5231 0.0520 0.0520 0.2418 0.2418 0.4119 0.4119 0.5061 0.5061 0.8558 0.8558 1.1357 1.1357 1.3665 1.3665 1.7817 1.7817 2.1533 2.1533 2.3844 2.3844 2.5451 2.5451 2.8503 2.8503 3.0245 3.0245 3.1338 3.1338 3.2842 3.2842 3.4664 3.4664 3.7544 3.7544 3.8426 3.8426 3.8742 3.8742 3.9946 3.9946 4.1292 4.1292 4.1927 4.1927 4.3709 4.3709 4.4620 4.4620 4.4811 4.4811 4.4971 4.4971 4.6033 4.6033 4.6139 4.6139 4.9291 4.9291 4.9810 4.9810 5.0485 5.0485 5.1566 5.1566 9.4883 9.4883 9.7506 9.7506 10.4849 10.4849 10.7155 10.7155 12.7346 12.7346 12.9320 12.9320 13.5688 13.5688 13.8134 13.8134 14.0236 14.0236 14.4077 14.4077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3783-0.0000 ( 25677 PWs) bands (ev): -37.0600 -37.0600 -37.0600 -37.0600 -37.0484 -37.0484 -37.0484 -37.0484 -13.2500 -13.2500 -13.0003 -13.0003 -12.7940 -12.7940 -12.5327 -12.5327 -11.8936 -11.8936 -11.7783 -11.7783 -11.7101 -11.7101 -11.6906 -11.6906 -11.0029 -11.0029 -10.9392 -10.9392 -10.8680 -10.8680 -10.8138 -10.8138 -2.9429 -2.9429 -2.4114 -2.4114 -2.3673 -2.3673 -1.8234 -1.8234 0.0994 0.0994 0.1769 0.1769 0.3129 0.3129 0.4009 0.4009 1.0917 1.0917 1.2653 1.2653 1.6911 1.6911 1.7993 1.7993 2.0774 2.0774 2.3907 2.3907 2.4700 2.4700 2.6933 2.6933 3.0106 3.0106 3.0471 3.0471 3.3748 3.3748 3.5609 3.5609 3.8736 3.8736 3.9319 3.9319 4.0459 4.0459 4.0928 4.0928 4.1225 4.1225 4.1827 4.1827 4.2649 4.2649 4.2819 4.2819 4.3480 4.3480 4.3570 4.3570 4.5189 4.5189 4.6267 4.6267 4.9305 4.9305 4.9579 4.9579 5.1195 5.1195 5.1794 5.1794 9.6565 9.6565 9.9574 9.9574 10.1066 10.1066 10.4154 10.4154 12.9359 12.9359 13.1187 13.1187 13.2039 13.2039 13.5240 13.5240 14.3169 14.3169 14.4845 14.4845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3783 0.1924 ( 25705 PWs) bands (ev): -37.0600 -37.0600 -37.0600 -37.0600 -37.0484 -37.0484 -37.0484 -37.0484 -13.2057 -13.2057 -13.0845 -13.0845 -12.7053 -12.7053 -12.5650 -12.5650 -11.9137 -11.9137 -11.8394 -11.8394 -11.6970 -11.6970 -11.6792 -11.6792 -11.0069 -11.0069 -10.9714 -10.9714 -10.8165 -10.8165 -10.7755 -10.7755 -3.0318 -3.0318 -2.6542 -2.6542 -2.1679 -2.1679 -1.8508 -1.8508 0.1780 0.1780 0.2867 0.2867 0.4816 0.4816 0.5742 0.5742 1.1267 1.1267 1.2946 1.2946 1.4806 1.4806 1.8486 1.8486 1.9648 1.9648 2.2564 2.2564 2.6787 2.6787 2.8007 2.8007 2.9093 2.9093 2.9982 2.9982 3.1072 3.1072 3.6488 3.6488 3.8606 3.8606 3.8699 3.8699 3.9116 3.9116 3.9951 3.9951 4.0737 4.0737 4.1072 4.1072 4.3548 4.3548 4.3651 4.3651 4.4751 4.4751 4.5015 4.5015 4.5167 4.5167 4.6032 4.6032 4.8590 4.8590 4.9763 4.9763 5.0619 5.0619 5.1134 5.1134 9.8054 9.8054 9.9681 9.9681 10.2622 10.2622 10.4547 10.4547 12.8162 12.8162 12.9512 12.9512 13.2434 13.2434 13.4469 13.4469 14.1451 14.1451 14.7044 14.7044 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.7779 ev ! total energy = -528.66712973 Ry Harris-Foulkes estimate = -528.66712973 Ry estimated scf accuracy < 9.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -145.77857235 Ry hartree contribution = 132.79070955 Ry xc contribution = -154.76359677 Ry ewald contribution = -360.91567017 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 26 iterations Writing output data file LiSbO3.save init_run : 5.77s CPU 5.98s WALL ( 1 calls) electrons : 377.96s CPU 381.35s WALL ( 1 calls) Called by init_run: wfcinit : 5.35s CPU 5.45s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 330.20s CPU 332.93s WALL ( 26 calls) sum_band : 45.12s CPU 45.61s WALL ( 26 calls) v_of_rho : 0.20s CPU 0.20s WALL ( 27 calls) v_h : 0.02s CPU 0.02s WALL ( 27 calls) v_xc : 0.18s CPU 0.18s WALL ( 27 calls) newd : 2.25s CPU 2.29s WALL ( 27 calls) mix_rho : 0.21s CPU 0.21s WALL ( 26 calls) Called by c_bands: init_us_2 : 1.30s CPU 1.22s WALL ( 954 calls) cegterg : 317.49s CPU 320.07s WALL ( 468 calls) Called by sum_band: sum_band:bec : 3.29s CPU 3.26s WALL ( 468 calls) addusdens : 1.39s CPU 1.41s WALL ( 26 calls) Called by *egterg: h_psi : 212.74s CPU 215.13s WALL ( 1740 calls) s_psi : 17.78s CPU 17.81s WALL ( 1740 calls) g_psi : 0.51s CPU 0.45s WALL ( 1254 calls) cdiaghg : 44.76s CPU 44.80s WALL ( 1722 calls) cegterg:over : 17.01s CPU 17.16s WALL ( 1254 calls) cegterg:upda : 12.94s CPU 13.00s WALL ( 1254 calls) cegterg:last : 5.04s CPU 5.03s WALL ( 468 calls) cdiaghg:chol : 2.28s CPU 2.12s WALL ( 1722 calls) cdiaghg:inve : 1.46s CPU 1.51s WALL ( 1722 calls) cdiaghg:para : 3.08s CPU 3.19s WALL ( 3444 calls) Called by h_psi: h_psi:vloc : 175.94s CPU 178.23s WALL ( 1740 calls) h_psi:vnl : 36.14s CPU 36.18s WALL ( 1740 calls) add_vuspsi : 17.82s CPU 17.70s WALL ( 1740 calls) General routines calbec : 24.98s CPU 25.21s WALL ( 2208 calls) fft : 0.35s CPU 0.32s WALL ( 509 calls) fftw : 199.18s CPU 201.99s WALL ( 740896 calls) Parallel routines fft_scatter : 105.02s CPU 106.32s WALL ( 741405 calls) PWSCF : 6m34.06s CPU 6m44.11s WALL This run was terminated on: 7: 0: 9 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=