Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 6:53: 2 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 44 25 7 2956 1292 190 Max 45 26 9 2965 1320 194 Sum 3223 1869 523 213157 94159 13801 bravais-lattice index = 14 lattice parameter (alat) = 10.2423 a.u. unit-cell volume = 2163.3403 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 47.0000 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)= 10.242315 celldm(2)= 1.190037 celldm(3)= 1.691882 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 1.190037 0.000000 ) a(3) = ( 0.000000 0.000000 1.691882 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.840310 -0.000000 ) b(3) = ( 0.000000 0.000000 0.591058 ) 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) N 5.00 14.00670 N( 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 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5950185 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8459410 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5950185 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8459410 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 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 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5950185 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8459410 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5950185 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8459410 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1970193), wk = 0.0333333 k( 3) = ( 0.0000000 0.2100775 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2100775 0.1970193), wk = 0.0666667 k( 5) = ( 0.0000000 -0.4201550 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.4201550 0.1970193), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.1970193), wk = 0.0666667 k( 9) = ( 0.2000000 0.2100775 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2100775 0.1970193), wk = 0.1333333 k( 11) = ( 0.2000000 -0.4201550 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.4201550 0.1970193), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.1970193), wk = 0.0666667 k( 15) = ( 0.4000000 0.2100775 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2100775 0.1970193), wk = 0.1333333 k( 17) = ( 0.4000000 -0.4201550 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.4201550 0.1970193), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 213157 G-vectors FFT dimensions: ( 60, 72, 100) Smooth grid: 94159 G-vectors FFT dimensions: ( 45, 54, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.77 Mb ( 328, 154) NL pseudopotentials 0.90 Mb ( 164, 360) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 2963) G-vector shells 0.01 Mb ( 1504) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.08 Mb ( 328, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.69 Mb ( 360, 2, 154) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 127.92463, renormalised to 128.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 8.4 secs per-process dynamical memory: 59.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.3 total cpu time spent up to now is 30.7 secs total energy = -702.92083074 Ry Harris-Foulkes estimate = -705.33835761 Ry estimated scf accuracy < 3.35591912 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 3.6 total cpu time spent up to now is 47.9 secs total energy = -703.77959583 Ry Harris-Foulkes estimate = -704.95574840 Ry estimated scf accuracy < 2.26704063 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 3.4 total cpu time spent up to now is 59.6 secs total energy = -703.99314430 Ry Harris-Foulkes estimate = -704.06612399 Ry estimated scf accuracy < 0.14292934 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 8.2 total cpu time spent up to now is 88.5 secs total energy = -704.26499229 Ry Harris-Foulkes estimate = -704.36586125 Ry estimated scf accuracy < 0.26291087 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 2.3 total cpu time spent up to now is 99.3 secs total energy = -704.25781099 Ry Harris-Foulkes estimate = -704.27989374 Ry estimated scf accuracy < 0.06566490 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-05, avg # of iterations = 3.0 total cpu time spent up to now is 114.9 secs total energy = -704.28473923 Ry Harris-Foulkes estimate = -704.28509445 Ry estimated scf accuracy < 0.00076839 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-07, avg # of iterations = 6.7 total cpu time spent up to now is 140.3 secs total energy = -704.28500553 Ry Harris-Foulkes estimate = -704.28549316 Ry estimated scf accuracy < 0.00132877 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-07, avg # of iterations = 2.8 total cpu time spent up to now is 151.6 secs total energy = -704.28496104 Ry Harris-Foulkes estimate = -704.28508492 Ry estimated scf accuracy < 0.00029650 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-07, avg # of iterations = 3.1 total cpu time spent up to now is 166.6 secs total energy = -704.28510757 Ry Harris-Foulkes estimate = -704.28511319 Ry estimated scf accuracy < 0.00001952 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 3.5 total cpu time spent up to now is 179.3 secs total energy = -704.28510790 Ry Harris-Foulkes estimate = -704.28510977 Ry estimated scf accuracy < 0.00000729 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-09, avg # of iterations = 3.0 total cpu time spent up to now is 193.1 secs total energy = -704.28510880 Ry Harris-Foulkes estimate = -704.28510914 Ry estimated scf accuracy < 0.00000094 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-10, avg # of iterations = 3.2 total cpu time spent up to now is 205.8 secs total energy = -704.28510891 Ry Harris-Foulkes estimate = -704.28510895 Ry estimated scf accuracy < 0.00000013 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-11, avg # of iterations = 3.8 total cpu time spent up to now is 222.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11781 PWs) bands (ev): -27.0149 -27.0149 -26.9869 -26.9869 -26.9444 -26.9444 -26.9275 -26.9275 -26.2776 -26.2776 -26.2688 -26.2688 -26.1526 -26.1526 -26.1494 -26.1494 -19.5730 -19.5730 -19.5708 -19.5708 -19.1428 -19.1428 -19.1382 -19.1382 -19.0716 -19.0716 -19.0576 -19.0576 -19.0019 -19.0019 -18.9896 -18.9896 -10.7608 -10.7608 -10.7396 -10.7396 -10.6093 -10.6093 -10.5619 -10.5619 -10.5510 -10.5510 -10.5306 -10.5306 -10.3848 -10.3848 -10.3227 -10.3227 -10.3183 -10.3183 -10.2829 -10.2829 -10.2677 -10.2677 -10.2585 -10.2585 -7.3779 -7.3779 -7.3345 -7.3345 -7.1998 -7.1998 -7.0274 -7.0274 -6.3706 -6.3706 -6.1936 -6.1936 -5.6399 -5.6399 -5.6242 -5.6242 -5.0075 -5.0075 -4.9925 -4.9925 -4.8155 -4.8155 -4.7404 -4.7404 -4.4938 -4.4938 -4.4641 -4.4641 -4.3425 -4.3425 -4.3142 -4.3142 -0.1547 -0.1547 -0.1516 -0.1516 0.0377 0.0377 0.1537 0.1537 0.2134 0.2134 0.2198 0.2198 0.2260 0.2260 0.3551 0.3551 0.7124 0.7124 0.7260 0.7260 0.7842 0.7842 0.9484 0.9484 1.0592 1.0592 1.1344 1.1344 2.2024 2.2024 2.2537 2.2537 2.6676 2.6676 2.6866 2.6866 3.8212 3.8212 3.8289 3.8289 6.1391 6.1391 6.2079 6.2079 7.5037 7.5037 7.6113 7.6113 7.7977 7.7977 8.5202 8.5202 8.5940 8.5940 8.7882 8.7882 9.2092 9.2092 9.3359 9.3359 9.3911 9.3911 9.5231 9.5231 9.7472 9.7472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1970 ( 11782 PWs) bands (ev): -27.0091 -27.0091 -26.9956 -26.9956 -26.9385 -26.9385 -26.9305 -26.9305 -26.2754 -26.2754 -26.2709 -26.2709 -26.1518 -26.1518 -26.1502 -26.1502 -19.5724 -19.5724 -19.5713 -19.5713 -19.1417 -19.1417 -19.1394 -19.1394 -19.0685 -19.0685 -19.0616 -19.0616 -18.9983 -18.9983 -18.9923 -18.9923 -10.7563 -10.7563 -10.7458 -10.7458 -10.5989 -10.5989 -10.5771 -10.5771 -10.5430 -10.5430 -10.5345 -10.5345 -10.3732 -10.3732 -10.3479 -10.3479 -10.2992 -10.2992 -10.2872 -10.2872 -10.2643 -10.2643 -10.2600 -10.2600 -7.3673 -7.3673 -7.3456 -7.3456 -7.1644 -7.1644 -7.0799 -7.0799 -6.3177 -6.3177 -6.2309 -6.2309 -5.6353 -5.6353 -5.6275 -5.6275 -5.0038 -5.0038 -4.9963 -4.9963 -4.7968 -4.7968 -4.7593 -4.7593 -4.4864 -4.4864 -4.4715 -4.4715 -4.3351 -4.3351 -4.3210 -4.3210 -0.1538 -0.1538 -0.1523 -0.1523 0.0744 0.0744 0.1618 0.1618 0.1993 0.1993 0.2191 0.2191 0.2260 0.2260 0.3004 0.3004 0.6840 0.6840 0.6971 0.6971 0.9190 0.9190 0.9797 0.9797 1.0344 1.0344 1.0729 1.0729 2.2160 2.2160 2.2417 2.2417 2.6725 2.6725 2.6820 2.6820 3.8230 3.8230 3.8269 3.8269 6.1496 6.1496 6.1832 6.1832 7.5162 7.5162 7.5704 7.5704 8.0028 8.0028 8.4250 8.4250 8.6194 8.6194 8.6555 8.6555 9.2308 9.2308 9.2853 9.2853 9.2881 9.2881 9.4417 9.4417 10.0088 10.0088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2101-0.0000 ( 11753 PWs) bands (ev): -27.0067 -27.0067 -26.9865 -26.9865 -26.9449 -26.9449 -26.9334 -26.9334 -26.2611 -26.2611 -26.2522 -26.2522 -26.1710 -26.1710 -26.1696 -26.1696 -19.5106 -19.5106 -19.5079 -19.5079 -19.2064 -19.2064 -19.2023 -19.2023 -19.0615 -19.0615 -19.0478 -19.0478 -19.0122 -19.0122 -18.9997 -18.9997 -10.7569 -10.7569 -10.7426 -10.7426 -10.6069 -10.6069 -10.5789 -10.5789 -10.5445 -10.5445 -10.5296 -10.5296 -10.3770 -10.3770 -10.3368 -10.3368 -10.3122 -10.3122 -10.2910 -10.2910 -10.2635 -10.2635 -10.2558 -10.2558 -7.3089 -7.3089 -7.2512 -7.2512 -7.1867 -7.1867 -7.0372 -7.0372 -6.3038 -6.3038 -6.1533 -6.1533 -5.7782 -5.7782 -5.7407 -5.7407 -4.9367 -4.9367 -4.9191 -4.9191 -4.7735 -4.7735 -4.7083 -4.7083 -4.5736 -4.5736 -4.5461 -4.5461 -4.4590 -4.4590 -4.4282 -4.4282 0.0425 0.0425 0.0549 0.0549 0.1049 0.1049 0.1660 0.1660 0.1715 0.1715 0.2210 0.2210 0.2265 0.2265 0.3912 0.3912 0.6866 0.6866 0.7617 0.7617 0.8122 0.8122 0.9619 0.9619 1.0732 1.0732 1.1014 1.1014 1.9344 1.9344 1.9897 1.9897 2.8503 2.8503 2.8761 2.8761 3.6627 3.6627 3.6779 3.6779 6.3723 6.3723 6.4967 6.4967 7.3216 7.3216 7.6893 7.6893 7.7760 7.7760 8.1230 8.1230 8.7540 8.7540 8.9974 8.9974 9.1553 9.1553 9.2637 9.2637 9.4919 9.4919 9.5332 9.5332 9.6587 9.6587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2101 0.1970 ( 11780 PWs) bands (ev): -27.0023 -27.0023 -26.9924 -26.9924 -26.9412 -26.9412 -26.9356 -26.9356 -26.2589 -26.2589 -26.2545 -26.2545 -26.1706 -26.1706 -26.1699 -26.1699 -19.5100 -19.5100 -19.5086 -19.5086 -19.2054 -19.2054 -19.2033 -19.2033 -19.0586 -19.0586 -19.0519 -19.0519 -19.0083 -19.0083 -19.0022 -19.0022 -10.7533 -10.7533 -10.7461 -10.7461 -10.5999 -10.5999 -10.5859 -10.5859 -10.5416 -10.5416 -10.5342 -10.5342 -10.3683 -10.3683 -10.3497 -10.3497 -10.3037 -10.3037 -10.2946 -10.2946 -10.2611 -10.2611 -10.2573 -10.2573 -7.2955 -7.2955 -7.2672 -7.2672 -7.1532 -7.1532 -7.0799 -7.0799 -6.2614 -6.2614 -6.1872 -6.1872 -5.7672 -5.7672 -5.7486 -5.7486 -4.9323 -4.9323 -4.9236 -4.9236 -4.7577 -4.7577 -4.7252 -4.7252 -4.5667 -4.5667 -4.5530 -4.5530 -4.4506 -4.4506 -4.4353 -4.4353 0.0582 0.0582 0.0797 0.0797 0.0874 0.0874 0.1411 0.1411 0.2100 0.2100 0.2187 0.2187 0.2288 0.2288 0.3312 0.3312 0.6932 0.6932 0.7310 0.7310 0.8994 0.8994 1.0010 1.0010 1.0217 1.0217 1.0696 1.0696 1.9492 1.9492 1.9767 1.9767 2.8572 2.8572 2.8700 2.8700 3.6666 3.6666 3.6742 3.6742 6.3966 6.3966 6.4574 6.4574 7.3835 7.3835 7.5447 7.5447 7.9551 7.9551 8.1763 8.1763 8.7253 8.7253 8.8540 8.8540 9.0801 9.0801 9.2295 9.2295 9.3237 9.3237 9.4389 9.4389 10.0705 10.0705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4202 0.0000 ( 11782 PWs) bands (ev): -26.9917 -26.9917 -26.9917 -26.9917 -26.9429 -26.9429 -26.9429 -26.9429 -26.2177 -26.2177 -26.2177 -26.2177 -26.2120 -26.2120 -26.2120 -26.2120 -19.3592 -19.3592 -19.3592 -19.3592 -19.3558 -19.3558 -19.3558 -19.3558 -19.0369 -19.0369 -19.0369 -19.0369 -19.0238 -19.0238 -19.0238 -19.0238 -10.7491 -10.7491 -10.7491 -10.7491 -10.5977 -10.5977 -10.5977 -10.5977 -10.5369 -10.5369 -10.5369 -10.5369 -10.3567 -10.3567 -10.3567 -10.3567 -10.3052 -10.3052 -10.3052 -10.3052 -10.2564 -10.2564 -10.2564 -10.2564 -7.2047 -7.2047 -7.2047 -7.2047 -7.1047 -7.1047 -7.1047 -7.1047 -6.0805 -6.0805 -6.0805 -6.0805 -5.9902 -5.9902 -5.9902 -5.9902 -4.7596 -4.7596 -4.7596 -4.7596 -4.7370 -4.7370 -4.7370 -4.7370 -4.6489 -4.6489 -4.6489 -4.6489 -4.6038 -4.6038 -4.6038 -4.6038 0.0953 0.0953 0.0953 0.0953 0.2032 0.2032 0.2032 0.2032 0.2255 0.2255 0.2255 0.2255 0.3987 0.3987 0.3987 0.3987 0.7118 0.7118 0.7118 0.7118 0.9441 0.9441 0.9441 0.9441 1.3371 1.3371 1.3371 1.3371 1.4218 1.4218 1.4218 1.4218 3.2692 3.2692 3.2692 3.2692 3.2934 3.2934 3.2934 3.2934 6.8902 6.8902 6.8902 6.8902 7.2276 7.2276 7.2276 7.2276 7.7850 7.7850 7.7850 7.7850 9.0427 9.0427 9.0427 9.0427 9.2048 9.2048 9.2048 9.2048 9.3910 9.3910 9.3910 9.3910 9.9193 9.9193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4202 0.1970 ( 11742 PWs) bands (ev): -26.9915 -26.9915 -26.9915 -26.9915 -26.9431 -26.9431 -26.9431 -26.9431 -26.2170 -26.2170 -26.2170 -26.2170 -26.2127 -26.2127 -26.2127 -26.2127 -19.3585 -19.3585 -19.3585 -19.3585 -19.3564 -19.3564 -19.3564 -19.3564 -19.0369 -19.0369 -19.0369 -19.0369 -19.0239 -19.0239 -19.0239 -19.0239 -10.7482 -10.7482 -10.7482 -10.7482 -10.5972 -10.5972 -10.5972 -10.5972 -10.5383 -10.5383 -10.5383 -10.5383 -10.3561 -10.3561 -10.3561 -10.3561 -10.3059 -10.3059 -10.3059 -10.3059 -10.2562 -10.2562 -10.2562 -10.2562 -7.1882 -7.1882 -7.1882 -7.1882 -7.1237 -7.1237 -7.1237 -7.1237 -6.0714 -6.0714 -6.0714 -6.0714 -5.9966 -5.9966 -5.9966 -5.9966 -4.7545 -4.7545 -4.7545 -4.7545 -4.7422 -4.7422 -4.7422 -4.7422 -4.6455 -4.6455 -4.6455 -4.6455 -4.6071 -4.6071 -4.6071 -4.6071 0.0995 0.0995 0.0995 0.0995 0.2117 0.2117 0.2117 0.2117 0.2296 0.2296 0.2296 0.2296 0.3741 0.3741 0.3741 0.3741 0.7339 0.7339 0.7339 0.7339 0.9266 0.9266 0.9266 0.9266 1.3439 1.3439 1.3439 1.3439 1.4160 1.4160 1.4160 1.4160 3.2757 3.2757 3.2757 3.2757 3.2878 3.2878 3.2878 3.2878 6.9497 6.9497 6.9497 6.9497 7.1055 7.1055 7.1055 7.1055 7.9537 7.9537 7.9537 7.9537 8.7788 8.7788 8.7788 8.7788 9.2081 9.2081 9.2081 9.2081 9.4018 9.4018 9.4018 9.4018 10.1031 10.1031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11778 PWs) bands (ev): -27.0081 -27.0081 -26.9812 -26.9812 -26.9510 -26.9510 -26.9331 -26.9331 -26.2766 -26.2766 -26.2694 -26.2694 -26.1521 -26.1521 -26.1495 -26.1495 -19.5720 -19.5720 -19.5701 -19.5701 -19.1416 -19.1416 -19.1377 -19.1377 -19.0733 -19.0733 -19.0621 -19.0621 -19.0037 -19.0037 -18.9937 -18.9937 -10.7575 -10.7575 -10.7348 -10.7348 -10.6530 -10.6530 -10.6181 -10.6181 -10.5073 -10.5073 -10.4766 -10.4766 -10.3777 -10.3777 -10.3346 -10.3346 -10.3198 -10.3198 -10.2904 -10.2904 -10.2732 -10.2732 -10.2533 -10.2533 -7.3712 -7.3712 -7.3358 -7.3358 -7.1784 -7.1784 -7.0398 -7.0398 -6.3151 -6.3151 -6.1711 -6.1711 -5.5825 -5.5825 -5.5694 -5.5694 -5.0441 -5.0441 -5.0326 -5.0326 -4.7921 -4.7921 -4.7224 -4.7224 -4.5293 -4.5293 -4.4977 -4.4977 -4.3264 -4.3264 -4.3030 -4.3030 -0.1437 -0.1437 -0.1388 -0.1388 -0.0195 -0.0195 0.1073 0.1073 0.1224 0.1224 0.1481 0.1481 0.2395 0.2395 0.3474 0.3474 0.6648 0.6648 0.6850 0.6850 0.7752 0.7752 0.9876 0.9876 1.0540 1.0540 1.0720 1.0720 2.2270 2.2270 2.2650 2.2650 2.6311 2.6311 2.6479 2.6479 3.7910 3.7910 3.7976 3.7976 6.4113 6.4113 6.4818 6.4818 7.6234 7.6234 7.6555 7.6555 7.8305 7.8305 8.6147 8.6147 8.7278 8.7278 8.7537 8.7537 9.0947 9.0947 9.3944 9.3944 9.4353 9.4353 9.5172 9.5172 9.7076 9.7076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1970 ( 11784 PWs) bands (ev): -27.0028 -27.0028 -26.9900 -26.9900 -26.9444 -26.9444 -26.9362 -26.9362 -26.2748 -26.2748 -26.2712 -26.2712 -26.1514 -26.1514 -26.1501 -26.1501 -19.5715 -19.5715 -19.5706 -19.5706 -19.1406 -19.1406 -19.1387 -19.1387 -19.0708 -19.0708 -19.0652 -19.0652 -19.0009 -19.0009 -18.9959 -18.9959 -10.7560 -10.7560 -10.7380 -10.7380 -10.6501 -10.6501 -10.6204 -10.6204 -10.5004 -10.5004 -10.4849 -10.4849 -10.3734 -10.3734 -10.3395 -10.3395 -10.3192 -10.3192 -10.2894 -10.2894 -10.2687 -10.2687 -10.2563 -10.2563 -7.3626 -7.3626 -7.3449 -7.3449 -7.1488 -7.1488 -7.0804 -7.0804 -6.2738 -6.2738 -6.2026 -6.2026 -5.5787 -5.5787 -5.5722 -5.5722 -5.0413 -5.0413 -5.0355 -5.0355 -4.7746 -4.7746 -4.7396 -4.7396 -4.5216 -4.5216 -4.5054 -4.5054 -4.3204 -4.3204 -4.3087 -4.3087 -0.1435 -0.1435 -0.1388 -0.1388 0.0099 0.0099 0.0773 0.0773 0.1355 0.1355 0.1507 0.1507 0.2503 0.2503 0.3066 0.3066 0.6521 0.6521 0.6548 0.6548 0.8727 0.8727 0.9778 0.9778 1.0374 1.0374 1.0579 1.0579 2.2364 2.2364 2.2555 2.2555 2.6355 2.6355 2.6439 2.6439 3.7924 3.7924 3.7957 3.7957 6.4237 6.4237 6.4581 6.4581 7.6109 7.6109 7.6335 7.6335 8.0442 8.0442 8.4835 8.4835 8.6911 8.6911 8.7335 8.7335 9.1566 9.1566 9.2628 9.2628 9.3703 9.3703 9.3963 9.3963 9.9629 9.9629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2101-0.0000 ( 11746 PWs) bands (ev): -27.0006 -27.0006 -26.9813 -26.9813 -26.9507 -26.9507 -26.9383 -26.9383 -26.2601 -26.2601 -26.2530 -26.2530 -26.1707 -26.1707 -26.1695 -26.1695 -19.5095 -19.5095 -19.5073 -19.5073 -19.2052 -19.2052 -19.2018 -19.2018 -19.0633 -19.0633 -19.0522 -19.0522 -19.0140 -19.0140 -19.0039 -19.0039 -10.7564 -10.7564 -10.7408 -10.7408 -10.6566 -10.6566 -10.6282 -10.6282 -10.5055 -10.5055 -10.4707 -10.4707 -10.3723 -10.3723 -10.3430 -10.3430 -10.3149 -10.3149 -10.2941 -10.2941 -10.2693 -10.2693 -10.2501 -10.2501 -7.3016 -7.3016 -7.2545 -7.2545 -7.1692 -7.1692 -7.0486 -7.0486 -6.2496 -6.2496 -6.1267 -6.1267 -5.7215 -5.7215 -5.6901 -5.6901 -4.9804 -4.9804 -4.9657 -4.9657 -4.7678 -4.7678 -4.7119 -4.7119 -4.5863 -4.5863 -4.5625 -4.5625 -4.4328 -4.4328 -4.4084 -4.4084 -0.0171 -0.0171 0.0472 0.0472 0.0902 0.0902 0.1158 0.1158 0.1377 0.1377 0.1457 0.1457 0.2288 0.2288 0.3845 0.3845 0.6547 0.6547 0.7509 0.7509 0.7575 0.7575 0.9989 0.9989 1.0058 1.0058 1.1127 1.1127 1.9613 1.9613 2.0043 2.0043 2.8172 2.8172 2.8379 2.8379 3.6336 3.6336 3.6457 3.6457 6.6177 6.6177 6.7397 6.7397 7.4578 7.4578 7.7315 7.7315 7.8081 7.8081 8.2144 8.2144 8.7982 8.7982 8.9577 8.9577 9.0968 9.0968 9.2843 9.2843 9.4271 9.4271 9.6262 9.6262 9.7469 9.7469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2101 0.1970 ( 11778 PWs) bands (ev): -26.9966 -26.9966 -26.9872 -26.9872 -26.9465 -26.9465 -26.9406 -26.9406 -26.2583 -26.2583 -26.2547 -26.2547 -26.1704 -26.1704 -26.1698 -26.1698 -19.5090 -19.5090 -19.5079 -19.5079 -19.2043 -19.2043 -19.2026 -19.2026 -19.0609 -19.0609 -19.0555 -19.0555 -19.0110 -19.0110 -19.0060 -19.0060 -10.7550 -10.7550 -10.7423 -10.7423 -10.6535 -10.6535 -10.6316 -10.6316 -10.4976 -10.4976 -10.4802 -10.4802 -10.3684 -10.3684 -10.3454 -10.3454 -10.3160 -10.3160 -10.2938 -10.2938 -10.2647 -10.2647 -10.2532 -10.2532 -7.2906 -7.2906 -7.2673 -7.2673 -7.1417 -7.1417 -7.0821 -7.0821 -6.2160 -6.2160 -6.1551 -6.1551 -5.7126 -5.7126 -5.6970 -5.6970 -4.9767 -4.9767 -4.9694 -4.9694 -4.7537 -4.7537 -4.7253 -4.7253 -4.5813 -4.5813 -4.5685 -4.5685 -4.4263 -4.4263 -4.4141 -4.4141 0.0037 0.0037 0.0435 0.0435 0.0847 0.0847 0.0942 0.0942 0.1415 0.1415 0.1544 0.1544 0.2584 0.2584 0.3382 0.3382 0.6623 0.6623 0.6972 0.6972 0.8500 0.8500 0.9472 0.9472 1.0443 1.0443 1.0911 1.0911 1.9720 1.9720 1.9936 1.9936 2.8228 2.8228 2.8331 2.8331 3.6367 3.6367 3.6427 3.6427 6.6414 6.6414 6.7008 6.7008 7.5027 7.5027 7.6234 7.6234 7.9836 7.9836 8.2214 8.2214 8.7900 8.7900 8.8758 8.8758 9.0457 9.0457 9.1637 9.1637 9.4251 9.4251 9.5054 9.5054 9.9895 9.9896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4202 0.0000 ( 11744 PWs) bands (ev): -26.9868 -26.9868 -26.9868 -26.9868 -26.9474 -26.9474 -26.9474 -26.9474 -26.2171 -26.2171 -26.2171 -26.2171 -26.2125 -26.2125 -26.2125 -26.2125 -19.3579 -19.3579 -19.3579 -19.3579 -19.3552 -19.3552 -19.3552 -19.3552 -19.0388 -19.0388 -19.0388 -19.0388 -19.0281 -19.0281 -19.0281 -19.0281 -10.7539 -10.7539 -10.7476 -10.7476 -10.6604 -10.6604 -10.6383 -10.6383 -10.5035 -10.5035 -10.4659 -10.4659 -10.3666 -10.3666 -10.3468 -10.3468 -10.3112 -10.3112 -10.3014 -10.3014 -10.2649 -10.2649 -10.2467 -10.2467 -7.1942 -7.1942 -7.1936 -7.1936 -7.1132 -7.1132 -7.1124 -7.1124 -6.0268 -6.0268 -6.0267 -6.0267 -5.9521 -5.9521 -5.9518 -5.9518 -4.8233 -4.8233 -4.8227 -4.8227 -4.8077 -4.8077 -4.8076 -4.8076 -4.5887 -4.5887 -4.5879 -4.5879 -4.5625 -4.5625 -4.5618 -4.5618 0.0263 0.0263 0.0274 0.0274 0.1309 0.1309 0.1309 0.1309 0.2383 0.2383 0.2388 0.2388 0.3983 0.3983 0.3985 0.3985 0.6967 0.6967 0.6971 0.6971 0.8784 0.8784 0.8788 0.8788 1.3713 1.3713 1.3716 1.3716 1.4381 1.4381 1.4382 1.4382 3.2397 3.2397 3.2399 3.2399 3.2589 3.2589 3.2590 3.2590 7.0758 7.0758 7.0762 7.0762 7.3938 7.3938 7.3953 7.3953 7.8145 7.8145 7.8161 7.8161 8.9382 8.9382 8.9401 8.9401 9.1501 9.1501 9.1503 9.1503 9.6355 9.6355 9.6358 9.6358 9.9896 9.9905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4202 0.1970 ( 11756 PWs) bands (ev): -26.9867 -26.9867 -26.9867 -26.9867 -26.9475 -26.9475 -26.9475 -26.9475 -26.2165 -26.2165 -26.2165 -26.2165 -26.2131 -26.2131 -26.2131 -26.2131 -19.3574 -19.3574 -19.3574 -19.3574 -19.3557 -19.3557 -19.3557 -19.3557 -19.0387 -19.0387 -19.0387 -19.0387 -19.0282 -19.0282 -19.0282 -19.0282 -10.7517 -10.7517 -10.7486 -10.7486 -10.6554 -10.6554 -10.6443 -10.6443 -10.4949 -10.4949 -10.4762 -10.4762 -10.3611 -10.3611 -10.3509 -10.3509 -10.3098 -10.3098 -10.3046 -10.3046 -10.2594 -10.2594 -10.2504 -10.2504 -7.1806 -7.1806 -7.1803 -7.1803 -7.1282 -7.1282 -7.1278 -7.1278 -6.0195 -6.0195 -6.0194 -6.0194 -5.9577 -5.9577 -5.9575 -5.9575 -4.8193 -4.8193 -4.8189 -4.8189 -4.8105 -4.8105 -4.8105 -4.8105 -4.5873 -4.5873 -4.5868 -4.5868 -4.5642 -4.5642 -4.5638 -4.5638 0.0305 0.0305 0.0311 0.0311 0.1228 0.1228 0.1229 0.1229 0.2577 0.2577 0.2581 0.2581 0.3770 0.3770 0.3772 0.3772 0.7129 0.7129 0.7131 0.7131 0.8666 0.8666 0.8668 0.8668 1.3762 1.3762 1.3763 1.3763 1.4331 1.4331 1.4332 1.4332 3.2450 3.2450 3.2451 3.2451 3.2546 3.2546 3.2547 3.2547 7.1270 7.1270 7.1272 7.1272 7.2697 7.2697 7.2703 7.2703 7.9762 7.9762 7.9769 7.9769 8.7682 8.7682 8.7692 8.7692 9.1718 9.1718 9.1720 9.1720 9.5994 9.5994 9.5995 9.5996 9.9659 9.9660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11740 PWs) bands (ev): -26.9903 -26.9903 -26.9685 -26.9685 -26.9662 -26.9662 -26.9478 -26.9478 -26.2740 -26.2740 -26.2713 -26.2713 -26.1509 -26.1509 -26.1499 -26.1499 -19.5700 -19.5700 -19.5693 -19.5693 -19.1388 -19.1388 -19.1373 -19.1373 -19.0750 -19.0750 -19.0708 -19.0708 -19.0054 -19.0054 -19.0016 -19.0016 -10.7422 -10.7422 -10.7158 -10.7158 -10.7067 -10.7067 -10.6760 -10.6760 -10.4532 -10.4532 -10.4207 -10.4207 -10.3955 -10.3955 -10.3599 -10.3599 -10.3179 -10.3179 -10.2913 -10.2913 -10.2738 -10.2738 -10.2569 -10.2569 -7.3562 -7.3562 -7.3425 -7.3425 -7.1281 -7.1281 -7.0757 -7.0757 -6.2053 -6.2053 -6.1497 -6.1497 -5.4661 -5.4661 -5.4604 -5.4604 -5.1225 -5.1225 -5.1180 -5.1180 -4.7247 -4.7247 -4.6737 -4.6737 -4.6134 -4.6134 -4.5781 -4.5781 -4.2976 -4.2976 -4.2884 -4.2884 -0.1346 -0.1346 -0.1192 -0.1192 -0.1010 -0.1010 -0.0401 -0.0401 0.0264 0.0264 0.0382 0.0382 0.2760 0.2760 0.3198 0.3198 0.6088 0.6088 0.6199 0.6199 0.7982 0.7982 0.9014 0.9014 1.0492 1.0492 1.0797 1.0797 2.2691 2.2691 2.2817 2.2817 2.5782 2.5782 2.5855 2.5855 3.7453 3.7453 3.7480 3.7480 7.0905 7.0905 7.1526 7.1526 7.6448 7.6448 7.7183 7.7183 7.8904 7.8904 8.3568 8.3568 8.6783 8.6783 8.7344 8.7344 9.1610 9.1610 9.4566 9.4566 9.4805 9.4805 9.7300 9.7300 9.8090 9.8090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1970 ( 11775 PWs) bands (ev): -26.9870 -26.9870 -26.9784 -26.9784 -26.9572 -26.9572 -26.9503 -26.9503 -26.2734 -26.2734 -26.2720 -26.2720 -26.1507 -26.1507 -26.1501 -26.1501 -19.5699 -19.5699 -19.5695 -19.5695 -19.1384 -19.1384 -19.1377 -19.1377 -19.0740 -19.0740 -19.0719 -19.0719 -19.0044 -19.0044 -19.0025 -19.0025 -10.7435 -10.7435 -10.7187 -10.7187 -10.7040 -10.7040 -10.6750 -10.6750 -10.4460 -10.4460 -10.4272 -10.4272 -10.3947 -10.3947 -10.3675 -10.3675 -10.3096 -10.3096 -10.2904 -10.2904 -10.2722 -10.2722 -10.2614 -10.2614 -7.3530 -7.3530 -7.3461 -7.3461 -7.1162 -7.1162 -7.0900 -7.0900 -6.1905 -6.1905 -6.1628 -6.1628 -5.4646 -5.4646 -5.4617 -5.4617 -5.1212 -5.1212 -5.1189 -5.1189 -4.7114 -4.7114 -4.6851 -4.6851 -4.6056 -4.6056 -4.5869 -4.5869 -4.2953 -4.2953 -4.2907 -4.2907 -0.1315 -0.1315 -0.1177 -0.1177 -0.0940 -0.0940 -0.0609 -0.0609 0.0385 0.0385 0.0436 0.0436 0.2828 0.2828 0.3047 0.3047 0.6077 0.6077 0.6123 0.6123 0.8145 0.8145 0.8607 0.8607 1.0761 1.0761 1.0869 1.0869 2.2713 2.2713 2.2777 2.2777 2.5803 2.5803 2.5839 2.5839 3.7455 3.7455 3.7468 3.7468 7.1054 7.1054 7.1366 7.1366 7.6630 7.6630 7.6910 7.6910 8.0583 8.0583 8.3361 8.3361 8.5796 8.5796 8.6619 8.6619 9.2362 9.2362 9.3412 9.3412 9.5462 9.5462 9.5717 9.5717 9.7298 9.7298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2101-0.0000 ( 11776 PWs) bands (ev): -26.9850 -26.9850 -26.9678 -26.9678 -26.9659 -26.9659 -26.9514 -26.9514 -26.2577 -26.2577 -26.2550 -26.2550 -26.1701 -26.1701 -26.1697 -26.1697 -19.5075 -19.5075 -19.5066 -19.5066 -19.2026 -19.2026 -19.2013 -19.2013 -19.0650 -19.0650 -19.0608 -19.0608 -19.0157 -19.0157 -19.0118 -19.0118 -10.7459 -10.7459 -10.7270 -10.7270 -10.7116 -10.7116 -10.6882 -10.6882 -10.4485 -10.4485 -10.4143 -10.4143 -10.3936 -10.3936 -10.3601 -10.3601 -10.3101 -10.3101 -10.2853 -10.2853 -10.2728 -10.2728 -10.2544 -10.2544 -7.2841 -7.2841 -7.2659 -7.2659 -7.1269 -7.1269 -7.0811 -7.0811 -6.1436 -6.1436 -6.0956 -6.0956 -5.6111 -5.6111 -5.5979 -5.5979 -5.0597 -5.0597 -5.0535 -5.0535 -4.7551 -4.7551 -4.7321 -4.7321 -4.5998 -4.5998 -4.5902 -4.5902 -4.3903 -4.3903 -4.3811 -4.3811 -0.1083 -0.1083 -0.0695 -0.0695 -0.0052 -0.0052 0.0170 0.0170 0.1189 0.1189 0.1355 0.1355 0.2865 0.2865 0.3497 0.3497 0.6244 0.6244 0.6631 0.6631 0.7678 0.7678 0.8590 0.8590 1.0791 1.0791 1.1175 1.1175 2.0079 2.0079 2.0235 2.0235 2.7690 2.7690 2.7769 2.7769 3.5899 3.5899 3.5945 3.5945 7.2186 7.2186 7.3289 7.3289 7.6886 7.6886 7.7354 7.7354 7.8270 7.8270 8.3740 8.3740 8.3876 8.3876 8.6384 8.6384 9.2642 9.2642 9.4189 9.4189 9.5510 9.5510 9.7183 9.7183 9.8693 9.8693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2101 0.1970 ( 11774 PWs) bands (ev): -26.9824 -26.9824 -26.9755 -26.9755 -26.9588 -26.9588 -26.9534 -26.9534 -26.2570 -26.2570 -26.2556 -26.2556 -26.1700 -26.1700 -26.1698 -26.1698 -19.5072 -19.5072 -19.5068 -19.5068 -19.2022 -19.2022 -19.2016 -19.2016 -19.0640 -19.0640 -19.0619 -19.0619 -19.0147 -19.0147 -19.0128 -19.0128 -10.7460 -10.7460 -10.7279 -10.7279 -10.7101 -10.7101 -10.6888 -10.6888 -10.4406 -10.4406 -10.4220 -10.4220 -10.3906 -10.3906 -10.3692 -10.3692 -10.3024 -10.3024 -10.2849 -10.2849 -10.2707 -10.2707 -10.2586 -10.2586 -7.2798 -7.2798 -7.2707 -7.2707 -7.1162 -7.1162 -7.0933 -7.0933 -6.1312 -6.1312 -6.1072 -6.1072 -5.6077 -5.6077 -5.6011 -5.6011 -5.0578 -5.0578 -5.0547 -5.0547 -4.7476 -4.7476 -4.7354 -4.7354 -4.5996 -4.5996 -4.5935 -4.5935 -4.3880 -4.3880 -4.3834 -4.3834 -0.0999 -0.0999 -0.0801 -0.0801 -0.0005 -0.0005 0.0103 0.0103 0.1259 0.1259 0.1341 0.1341 0.3011 0.3011 0.3326 0.3326 0.6325 0.6325 0.6530 0.6530 0.7833 0.7833 0.8265 0.8265 1.1000 1.1000 1.1169 1.1169 2.0107 2.0107 2.0185 2.0185 2.7715 2.7715 2.7754 2.7754 3.5910 3.5910 3.5933 3.5933 7.2382 7.2382 7.2913 7.2913 7.6865 7.6865 7.7046 7.7046 7.9955 7.9955 8.2426 8.2426 8.4867 8.4867 8.5835 8.5835 9.2644 9.2644 9.3519 9.3519 9.5599 9.5599 9.6297 9.6297 9.8875 9.8875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4202 0.0000 ( 11796 PWs) bands (ev): -26.9744 -26.9744 -26.9744 -26.9744 -26.9593 -26.9593 -26.9593 -26.9593 -26.2155 -26.2155 -26.2155 -26.2155 -26.2138 -26.2138 -26.2138 -26.2138 -19.3556 -19.3556 -19.3556 -19.3556 -19.3546 -19.3546 -19.3545 -19.3545 -19.0405 -19.0405 -19.0405 -19.0405 -19.0365 -19.0365 -19.0364 -19.0364 -10.7487 -10.7487 -10.7371 -10.7371 -10.7171 -10.7171 -10.7004 -10.7004 -10.4441 -10.4441 -10.4037 -10.4037 -10.3974 -10.3974 -10.3601 -10.3601 -10.3005 -10.3005 -10.2761 -10.2761 -10.2758 -10.2758 -10.2524 -10.2524 -7.1673 -7.1673 -7.1663 -7.1663 -7.1363 -7.1363 -7.1352 -7.1352 -5.9240 -5.9240 -5.9235 -5.9235 -5.8941 -5.8941 -5.8935 -5.8935 -4.9010 -4.9010 -4.9002 -4.9002 -4.8941 -4.8941 -4.8933 -4.8933 -4.5284 -4.5284 -4.5281 -4.5281 -4.5197 -4.5197 -4.5194 -4.5194 -0.0687 -0.0687 -0.0678 -0.0678 -0.0292 -0.0292 -0.0287 -0.0287 0.3087 0.3087 0.3090 0.3090 0.3734 0.3734 0.3734 0.3734 0.6949 0.6949 0.6952 0.6952 0.7595 0.7595 0.7596 0.7596 1.4313 1.4313 1.4316 1.4316 1.4561 1.4561 1.4562 1.4562 3.1964 3.1964 3.1967 3.1967 3.2036 3.2036 3.2037 3.2037 7.4947 7.4947 7.4950 7.4950 7.7426 7.7426 7.7456 7.7456 7.8778 7.8778 7.8797 7.8797 8.4480 8.4480 8.4499 8.4499 9.3551 9.3551 9.3551 9.3551 9.6842 9.6842 9.6844 9.6844 10.1076 10.1081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4202 0.1970 ( 11780 PWs) bands (ev): -26.9743 -26.9743 -26.9743 -26.9743 -26.9593 -26.9593 -26.9593 -26.9593 -26.2153 -26.2153 -26.2153 -26.2153 -26.2140 -26.2140 -26.2140 -26.2140 -19.3554 -19.3554 -19.3554 -19.3554 -19.3547 -19.3547 -19.3547 -19.3547 -19.0405 -19.0405 -19.0405 -19.0405 -19.0365 -19.0365 -19.0365 -19.0365 -10.7458 -10.7458 -10.7400 -10.7400 -10.7129 -10.7129 -10.7045 -10.7045 -10.4354 -10.4354 -10.4155 -10.4155 -10.3891 -10.3891 -10.3709 -10.3709 -10.2927 -10.2927 -10.2810 -10.2810 -10.2685 -10.2685 -10.2571 -10.2571 -7.1619 -7.1619 -7.1614 -7.1614 -7.1417 -7.1417 -7.1411 -7.1411 -5.9212 -5.9212 -5.9210 -5.9210 -5.8966 -5.8966 -5.8963 -5.8963 -4.8987 -4.8987 -4.8984 -4.8984 -4.8945 -4.8945 -4.8940 -4.8940 -4.5281 -4.5281 -4.5279 -4.5279 -4.5203 -4.5203 -4.5201 -4.5201 -0.0668 -0.0668 -0.0663 -0.0663 -0.0323 -0.0323 -0.0321 -0.0321 0.3164 0.3164 0.3166 0.3166 0.3636 0.3636 0.3636 0.3636 0.7006 0.7006 0.7007 0.7007 0.7573 0.7573 0.7574 0.7574 1.4326 1.4326 1.4327 1.4327 1.4536 1.4536 1.4536 1.4536 3.1987 3.1987 3.1989 3.1989 3.2024 3.2024 3.2024 3.2024 7.5163 7.5163 7.5163 7.5163 7.6247 7.6247 7.6257 7.6257 8.0174 8.0174 8.0177 8.0177 8.4282 8.4282 8.4293 8.4293 9.3532 9.3532 9.3535 9.3535 9.6870 9.6870 9.6873 9.6873 10.0623 10.0625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.4882 ev ! total energy = -704.28510896 Ry Harris-Foulkes estimate = -704.28510897 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -529.92397576 Ry hartree contribution = 317.71238944 Ry xc contribution = -159.89740944 Ry ewald contribution = -332.17611321 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file KNO3.save init_run : 5.19s CPU 5.38s WALL ( 1 calls) electrons : 211.56s CPU 213.71s WALL ( 1 calls) Called by init_run: wfcinit : 4.55s CPU 4.62s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 188.82s CPU 190.61s WALL ( 13 calls) sum_band : 21.35s CPU 21.66s WALL ( 13 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.11s CPU 0.10s WALL ( 14 calls) newd : 1.17s CPU 1.21s WALL ( 14 calls) mix_rho : 0.08s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.24s WALL ( 486 calls) cegterg : 185.84s CPU 187.54s WALL ( 234 calls) Called by sum_band: sum_band:bec : 1.73s CPU 1.76s WALL ( 234 calls) addusdens : 0.71s CPU 0.73s WALL ( 13 calls) Called by *egterg: h_psi : 105.32s CPU 107.04s WALL ( 1222 calls) s_psi : 9.23s CPU 9.24s WALL ( 1222 calls) g_psi : 0.14s CPU 0.14s WALL ( 970 calls) cdiaghg : 54.92s CPU 55.13s WALL ( 1204 calls) cegterg:over : 8.44s CPU 8.36s WALL ( 970 calls) cegterg:upda : 5.84s CPU 5.73s WALL ( 970 calls) cegterg:last : 1.92s CPU 1.91s WALL ( 234 calls) cdiaghg:chol : 2.82s CPU 2.84s WALL ( 1204 calls) cdiaghg:inve : 2.14s CPU 2.23s WALL ( 1204 calls) cdiaghg:para : 4.42s CPU 4.37s WALL ( 2408 calls) Called by h_psi: h_psi:vloc : 88.60s CPU 90.20s WALL ( 1222 calls) h_psi:vnl : 16.50s CPU 16.58s WALL ( 1222 calls) add_vuspsi : 7.97s CPU 8.04s WALL ( 1222 calls) General routines calbec : 11.50s CPU 11.47s WALL ( 1456 calls) fft : 0.25s CPU 0.28s WALL ( 418 calls) ffts : 0.05s CPU 0.04s WALL ( 108 calls) fftw : 99.37s CPU 101.37s WALL ( 486300 calls) interpolate : 0.12s CPU 0.12s WALL ( 108 calls) Parallel routines fft_scatter : 59.13s CPU 60.58s WALL ( 486826 calls) PWSCF : 3m44.40s CPU 3m50.88s WALL This run was terminated on: 6:56:52 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=