Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:16:21 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 103 101 27 6166 6043 847 Max 104 102 28 6170 6064 852 Sum 3725 3669 989 222025 217881 30559 bravais-lattice index = 14 lattice parameter (alat) = 10.7053 a.u. unit-cell volume = 2253.2464 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 200.00 number of Kohn-Sham states= 240 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.705298 celldm(2)= 1.258076 celldm(3)= 1.459841 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 1.258076 0.000000 ) a(3) = ( 0.000000 0.000000 1.459841 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.794865 -0.000000 ) b(3) = ( 0.000000 0.000000 0.685006 ) 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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) Mn 15.00 54.93800 Mn( 1.00) Ag 11.00 107.86820 Ag( 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6290380 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7299206 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6290380 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.7299206 ) 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 =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6290380 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.7299206 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6290380 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7299206 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2283353), wk = 0.0555556 k( 3) = ( 0.0000000 0.2649549 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2649549 0.2283353), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2283353), wk = 0.1111111 k( 7) = ( 0.2500000 0.2649549 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2649549 0.2283353), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2283353), wk = 0.0555556 k( 11) = ( -0.5000000 0.2649549 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2649549 0.2283353), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 222025 G-vectors FFT dimensions: ( 64, 80, 90) Smooth grid: 217881 G-vectors FFT dimensions: ( 64, 80, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.57 Mb ( 1520, 240) NL pseudopotentials 5.75 Mb ( 760, 496) Each V/rho on FFT grid 0.23 Mb ( 15360) Each G-vector array 0.05 Mb ( 6167) G-vector shells 0.02 Mb ( 3109) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 22.27 Mb ( 1520, 960) Each subspace H/S matrix 0.88 Mb ( 240, 240) Each matrix 3.63 Mb ( 496, 2, 240) Arrays for rho mixing 1.88 Mb ( 15360, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 199.99631, renormalised to 200.00000 Starting wfc are 280 randomized atomic wfcs total cpu time spent up to now is 13.5 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 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 46.2 secs total energy = -1657.39338255 Ry Harris-Foulkes estimate = -1676.46830088 Ry estimated scf accuracy < 22.92414292 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 107.2 secs total energy = -1655.84079456 Ry Harris-Foulkes estimate = -1720.14363564 Ry estimated scf accuracy < 228.26535982 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 150.7 secs total energy = -1669.61575298 Ry Harris-Foulkes estimate = -1676.97782676 Ry estimated scf accuracy < 35.35583586 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 175.3 secs total energy = -1672.26830223 Ry Harris-Foulkes estimate = -1672.71652619 Ry estimated scf accuracy < 2.08081196 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 3.9 total cpu time spent up to now is 218.5 secs total energy = -1673.08958995 Ry Harris-Foulkes estimate = -1673.17567590 Ry estimated scf accuracy < 0.52829885 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-04, avg # of iterations = 1.0 total cpu time spent up to now is 243.0 secs total energy = -1673.07923366 Ry Harris-Foulkes estimate = -1673.13312201 Ry estimated scf accuracy < 0.16095636 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-05, avg # of iterations = 1.3 total cpu time spent up to now is 268.3 secs total energy = -1673.08265160 Ry Harris-Foulkes estimate = -1673.11955445 Ry estimated scf accuracy < 0.14971873 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-05, avg # of iterations = 1.1 total cpu time spent up to now is 292.8 secs total energy = -1673.10330080 Ry Harris-Foulkes estimate = -1673.11295650 Ry estimated scf accuracy < 0.05515132 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-05, avg # of iterations = 3.0 total cpu time spent up to now is 321.1 secs total energy = -1673.10725084 Ry Harris-Foulkes estimate = -1673.10995152 Ry estimated scf accuracy < 0.01314447 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-06, avg # of iterations = 3.1 total cpu time spent up to now is 351.5 secs total energy = -1673.10835147 Ry Harris-Foulkes estimate = -1673.10969469 Ry estimated scf accuracy < 0.00307357 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 3.2 total cpu time spent up to now is 384.7 secs total energy = -1673.10901217 Ry Harris-Foulkes estimate = -1673.10935487 Ry estimated scf accuracy < 0.00162140 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-07, avg # of iterations = 1.0 total cpu time spent up to now is 409.3 secs total energy = -1673.10914175 Ry Harris-Foulkes estimate = -1673.10915348 Ry estimated scf accuracy < 0.00003149 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 4.0 total cpu time spent up to now is 461.3 secs total energy = -1673.10919558 Ry Harris-Foulkes estimate = -1673.10920074 Ry estimated scf accuracy < 0.00003056 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 1.0 total cpu time spent up to now is 485.8 secs total energy = -1673.10919097 Ry Harris-Foulkes estimate = -1673.10919610 Ry estimated scf accuracy < 0.00002134 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.1 total cpu time spent up to now is 512.1 secs total energy = -1673.10919003 Ry Harris-Foulkes estimate = -1673.10919229 Ry estimated scf accuracy < 0.00000585 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-09, avg # of iterations = 3.0 total cpu time spent up to now is 549.5 secs total energy = -1673.10919231 Ry Harris-Foulkes estimate = -1673.10919296 Ry estimated scf accuracy < 0.00000336 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 1.0 total cpu time spent up to now is 574.0 secs total energy = -1673.10919232 Ry Harris-Foulkes estimate = -1673.10919249 Ry estimated scf accuracy < 0.00000055 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-10, avg # of iterations = 3.0 total cpu time spent up to now is 609.6 secs total energy = -1673.10919249 Ry Harris-Foulkes estimate = -1673.10919249 Ry estimated scf accuracy < 0.00000004 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-11, avg # of iterations = 1.7 total cpu time spent up to now is 635.1 secs total energy = -1673.10919249 Ry Harris-Foulkes estimate = -1673.10919249 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-12, avg # of iterations = 3.0 total cpu time spent up to now is 668.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 27229 PWs) bands (ev): -75.9098 -75.9098 -75.9095 -75.9095 -75.9068 -75.9068 -75.9063 -75.9063 -46.3161 -46.3161 -46.3160 -46.3160 -46.3155 -46.3155 -46.3155 -46.3155 -44.7271 -44.7271 -44.7267 -44.7267 -44.7266 -44.7266 -44.7264 -44.7264 -44.1172 -44.1172 -44.1169 -44.1169 -44.1167 -44.1167 -44.1166 -44.1166 -14.4167 -14.4167 -14.3497 -14.3497 -14.3064 -14.3064 -14.2765 -14.2765 -12.6964 -12.6964 -12.6924 -12.6924 -12.6754 -12.6754 -12.6744 -12.6744 -11.6164 -11.6164 -11.5877 -11.5877 -11.3911 -11.3911 -11.3195 -11.3195 -11.2518 -11.2518 -11.2086 -11.2086 -11.0134 -11.0134 -10.9831 -10.9831 -2.1167 -2.1167 -2.0317 -2.0317 -1.9989 -1.9989 -1.9757 -1.9757 -1.7664 -1.7664 -1.7359 -1.7359 -1.6782 -1.6782 -1.5954 -1.5954 -1.5433 -1.5433 -1.4571 -1.4571 -1.2580 -1.2580 -1.2042 -1.2042 -0.5220 -0.5220 -0.2112 -0.2112 -0.1467 -0.1467 0.0417 0.0417 0.1737 0.1737 0.2389 0.2389 0.2769 0.2769 0.3413 0.3413 0.3753 0.3753 0.6735 0.6735 0.8919 0.8919 0.9334 0.9334 1.3951 1.3951 1.4874 1.4874 1.5685 1.5685 1.7573 1.7573 1.8090 1.8090 1.9084 1.9084 2.0513 2.0513 2.1730 2.1730 2.2123 2.2123 2.3072 2.3072 2.3456 2.3456 2.5730 2.5730 2.6279 2.6279 2.7228 2.7228 2.7623 2.7623 2.8381 2.8381 2.9006 2.9006 2.9492 2.9492 3.0375 3.0375 3.0986 3.0986 3.1854 3.1854 3.2382 3.2382 3.3218 3.3218 3.4298 3.4298 3.4345 3.4345 3.4484 3.4484 3.4848 3.4848 3.5573 3.5573 3.6180 3.6180 3.6935 3.6935 4.1148 4.1148 4.2434 4.2434 4.3972 4.3972 4.4999 4.4999 4.5183 4.5183 4.5800 4.5800 4.6350 4.6350 4.6375 4.6375 4.7364 4.7364 4.9714 4.9714 5.0213 5.0213 5.0531 5.0531 5.0830 5.0830 5.3225 5.3225 5.3779 5.3779 5.7140 5.7140 6.1551 6.1551 6.4187 6.4187 6.8290 6.8290 6.9608 6.9608 7.1160 7.1160 7.2319 7.2319 7.4522 7.4522 7.4820 7.4820 7.5620 7.5620 7.8488 7.8488 8.1117 8.1117 8.7718 8.7718 9.2381 9.2381 9.2556 9.2556 9.3039 9.3039 9.3517 9.3517 9.3755 9.3755 9.5740 9.5740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9342 0.9342 0.1942 0.1942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2283 ( 27246 PWs) bands (ev): -75.9095 -75.9095 -75.9087 -75.9087 -75.9082 -75.9082 -75.9072 -75.9072 -46.3161 -46.3161 -46.3160 -46.3160 -46.3156 -46.3156 -46.3155 -46.3155 -44.7270 -44.7270 -44.7268 -44.7268 -44.7266 -44.7266 -44.7264 -44.7264 -44.1171 -44.1171 -44.1169 -44.1169 -44.1168 -44.1168 -44.1167 -44.1167 -14.4002 -14.4002 -14.3674 -14.3674 -14.2986 -14.2986 -14.2838 -14.2838 -12.6955 -12.6955 -12.6935 -12.6935 -12.6750 -12.6750 -12.6746 -12.6746 -11.6129 -11.6129 -11.5990 -11.5990 -11.3612 -11.3612 -11.3082 -11.3082 -11.2712 -11.2712 -11.2319 -11.2319 -11.0007 -11.0007 -10.9864 -10.9864 -2.0826 -2.0826 -2.0220 -2.0220 -2.0154 -2.0154 -1.9860 -1.9860 -1.7536 -1.7536 -1.7401 -1.7401 -1.6589 -1.6589 -1.6191 -1.6191 -1.5308 -1.5308 -1.4837 -1.4837 -1.2434 -1.2434 -1.2158 -1.2158 -0.4373 -0.4373 -0.2254 -0.2254 -0.1299 -0.1299 -0.0017 -0.0017 0.0270 0.0270 0.1849 0.1849 0.3112 0.3112 0.3270 0.3270 0.4502 0.4502 0.5920 0.5920 0.9242 0.9242 1.0186 1.0186 1.4243 1.4243 1.5274 1.5274 1.6255 1.6255 1.6595 1.6595 1.7826 1.7826 1.8465 1.8465 1.9045 1.9045 1.9917 1.9917 2.3296 2.3296 2.4066 2.4066 2.4462 2.4462 2.6665 2.6665 2.6768 2.6768 2.7129 2.7129 2.8076 2.8076 2.8825 2.8825 2.9232 2.9232 2.9356 2.9356 2.9985 2.9985 3.1274 3.1274 3.1758 3.1758 3.2256 3.2256 3.2490 3.2490 3.3781 3.3781 3.3847 3.3847 3.4103 3.4103 3.4913 3.4913 3.5271 3.5271 3.7565 3.7565 3.8833 3.8833 4.0731 4.0731 4.2386 4.2386 4.2664 4.2664 4.4180 4.4180 4.5511 4.5511 4.5916 4.5916 4.7236 4.7236 4.7320 4.7320 4.7614 4.7614 4.8806 4.8806 4.8922 4.8922 4.9185 4.9185 5.1969 5.1969 5.2891 5.2891 5.4975 5.4975 5.6506 5.6506 6.1948 6.1948 6.3263 6.3263 6.8521 6.8521 7.0126 7.0126 7.0688 7.0688 7.2365 7.2365 7.3079 7.3079 7.4610 7.4610 7.6084 7.6084 7.7803 7.7803 8.4239 8.4239 8.9567 8.9567 9.0680 9.0680 9.2788 9.2788 9.3269 9.3269 9.3621 9.3621 9.4277 9.4277 9.5276 9.5276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2650-0.0000 ( 27222 PWs) bands (ev): -75.9093 -75.9093 -75.9081 -75.9081 -75.9081 -75.9081 -75.9067 -75.9067 -46.3161 -46.3161 -46.3160 -46.3160 -46.3155 -46.3155 -46.3155 -46.3155 -44.7270 -44.7270 -44.7268 -44.7268 -44.7265 -44.7265 -44.7264 -44.7264 -44.1171 -44.1171 -44.1170 -44.1170 -44.1167 -44.1167 -44.1166 -44.1166 -14.3959 -14.3959 -14.3591 -14.3591 -14.3064 -14.3064 -14.2879 -14.2879 -12.6928 -12.6928 -12.6905 -12.6905 -12.6776 -12.6776 -12.6775 -12.6775 -11.6111 -11.6111 -11.5971 -11.5971 -11.3588 -11.3588 -11.3054 -11.3054 -11.2769 -11.2769 -11.2377 -11.2377 -11.0007 -11.0007 -10.9859 -10.9859 -2.1300 -2.1300 -2.0849 -2.0849 -1.9725 -1.9725 -1.9561 -1.9561 -1.7568 -1.7568 -1.7495 -1.7495 -1.6676 -1.6676 -1.6535 -1.6535 -1.4867 -1.4867 -1.4626 -1.4626 -1.2352 -1.2352 -1.2122 -1.2122 -0.4231 -0.4231 -0.2367 -0.2367 -0.1628 -0.1628 -0.0978 -0.0978 0.0756 0.0756 0.1914 0.1914 0.2493 0.2493 0.3354 0.3354 0.6923 0.6923 0.8117 0.8117 0.9552 0.9552 0.9986 0.9986 1.3453 1.3453 1.5074 1.5074 1.5334 1.5334 1.6879 1.6879 1.7272 1.7272 1.8576 1.8576 2.0253 2.0253 2.0471 2.0471 2.2652 2.2652 2.3139 2.3139 2.3882 2.3882 2.5473 2.5473 2.5813 2.5813 2.6776 2.6776 2.7700 2.7700 2.8002 2.8002 2.8574 2.8574 2.9268 2.9268 3.0255 3.0255 3.0914 3.0914 3.1913 3.1913 3.2262 3.2262 3.3286 3.3286 3.3822 3.3822 3.4276 3.4276 3.4801 3.4801 3.5159 3.5159 3.5881 3.5881 3.8626 3.8626 3.8729 3.8729 4.0989 4.0989 4.2308 4.2308 4.3172 4.3172 4.3695 4.3695 4.3778 4.3778 4.5085 4.5085 4.5852 4.5852 4.6051 4.6051 4.7989 4.7989 4.9458 4.9458 5.0643 5.0643 5.0887 5.0887 5.2025 5.2025 5.3195 5.3195 5.4621 5.4621 5.6330 5.6330 6.2937 6.2937 6.4104 6.4104 6.9497 6.9497 6.9613 6.9613 7.0404 7.0404 7.1682 7.1682 7.4913 7.4913 7.5489 7.5489 7.5683 7.5683 7.7762 7.7762 8.3203 8.3203 8.8760 8.8760 9.0215 9.0215 9.2270 9.2270 9.2517 9.2517 9.4628 9.4628 9.4837 9.4837 9.5491 9.5491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9464 0.9464 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2650 0.2283 ( 27241 PWs) bands (ev): -75.9091 -75.9091 -75.9087 -75.9087 -75.9082 -75.9082 -75.9075 -75.9075 -46.3161 -46.3161 -46.3161 -46.3161 -46.3155 -46.3155 -46.3155 -46.3155 -44.7269 -44.7269 -44.7268 -44.7268 -44.7265 -44.7265 -44.7265 -44.7265 -44.1170 -44.1170 -44.1169 -44.1169 -44.1168 -44.1168 -44.1167 -44.1167 -14.3838 -14.3838 -14.3638 -14.3638 -14.3065 -14.3065 -14.2957 -14.2957 -12.6922 -12.6922 -12.6911 -12.6911 -12.6777 -12.6777 -12.6775 -12.6775 -11.6097 -11.6097 -11.6027 -11.6027 -11.3436 -11.3436 -11.3146 -11.3146 -11.2676 -11.2676 -11.2456 -11.2456 -10.9988 -10.9988 -10.9913 -10.9913 -2.1001 -2.1001 -2.0731 -2.0731 -1.9856 -1.9856 -1.9730 -1.9730 -1.7445 -1.7445 -1.7392 -1.7392 -1.6695 -1.6695 -1.6636 -1.6636 -1.4863 -1.4863 -1.4730 -1.4730 -1.2331 -1.2331 -1.2213 -1.2213 -0.3542 -0.3542 -0.2417 -0.2417 -0.1281 -0.1281 -0.0695 -0.0695 0.0429 0.0429 0.1193 0.1193 0.2360 0.2360 0.2932 0.2932 0.6965 0.6965 0.7450 0.7450 0.8875 0.8875 0.9644 0.9644 1.4584 1.4584 1.5407 1.5407 1.6253 1.6253 1.6931 1.6931 1.7640 1.7640 1.8006 1.8006 1.9182 1.9182 1.9950 1.9950 2.1400 2.1400 2.2997 2.2997 2.4976 2.4976 2.6402 2.6402 2.6964 2.6964 2.7170 2.7170 2.7351 2.7351 2.8290 2.8290 2.8748 2.8748 2.9252 2.9252 3.0218 3.0218 3.0760 3.0760 3.1875 3.1875 3.2237 3.2237 3.2852 3.2852 3.3555 3.3555 3.4103 3.4103 3.4313 3.4313 3.5085 3.5085 3.5437 3.5437 3.9225 3.9225 3.9669 3.9669 4.0972 4.0972 4.2200 4.2200 4.2608 4.2608 4.3542 4.3542 4.4238 4.4238 4.4679 4.4679 4.7048 4.7048 4.7509 4.7509 4.8479 4.8479 4.9268 4.9268 4.9504 4.9504 5.0066 5.0066 5.2114 5.2114 5.2772 5.2772 5.5323 5.5323 5.6061 5.6061 6.2892 6.2892 6.3535 6.3535 6.9205 6.9205 7.0072 7.0072 7.0499 7.0499 7.1023 7.1023 7.4106 7.4106 7.4616 7.4616 7.6137 7.6137 7.7140 7.7140 8.6232 8.6232 8.9611 8.9611 9.0902 9.0902 9.2708 9.2708 9.2905 9.2905 9.3101 9.3101 9.4634 9.4634 9.5044 9.5044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 27236 PWs) bands (ev): -75.9098 -75.9098 -75.9081 -75.9081 -75.9078 -75.9078 -75.9075 -75.9075 -46.3160 -46.3160 -46.3159 -46.3159 -46.3156 -46.3156 -46.3156 -46.3156 -44.7270 -44.7270 -44.7267 -44.7267 -44.7267 -44.7267 -44.7264 -44.7264 -44.1171 -44.1171 -44.1170 -44.1170 -44.1167 -44.1167 -44.1167 -44.1167 -14.3620 -14.3620 -14.3077 -14.3077 -14.2804 -14.2804 -14.2538 -14.2538 -12.7626 -12.7626 -12.7439 -12.7439 -12.7412 -12.7412 -12.7283 -12.7283 -11.5754 -11.5754 -11.5377 -11.5377 -11.4166 -11.4166 -11.3172 -11.3172 -11.2581 -11.2581 -11.1755 -11.1755 -11.0579 -11.0579 -11.0163 -11.0163 -2.0430 -2.0430 -2.0365 -2.0365 -2.0069 -2.0069 -1.8758 -1.8758 -1.7251 -1.7251 -1.7035 -1.7035 -1.6390 -1.6390 -1.6105 -1.6105 -1.5643 -1.5643 -1.4810 -1.4810 -1.4697 -1.4697 -1.4595 -1.4595 -0.3520 -0.3520 -0.1508 -0.1508 0.0159 0.0159 0.1443 0.1443 0.1805 0.1805 0.1957 0.1957 0.4536 0.4536 0.4582 0.4582 0.6004 0.6004 0.7619 0.7619 0.8893 0.8893 0.9715 0.9715 1.3597 1.3597 1.4473 1.4473 1.5775 1.5775 1.6299 1.6299 1.7750 1.7750 1.8242 1.8242 1.9113 1.9113 2.2212 2.2212 2.2556 2.2556 2.3235 2.3235 2.5208 2.5208 2.6146 2.6146 2.6187 2.6187 2.6537 2.6537 2.7584 2.7584 2.7818 2.7818 2.9141 2.9141 2.9599 2.9599 3.0299 3.0299 3.1045 3.1045 3.1464 3.1464 3.2579 3.2579 3.3020 3.3020 3.3710 3.3710 3.4337 3.4337 3.4913 3.4913 3.5011 3.5011 3.5959 3.5959 3.6839 3.6839 3.6956 3.6956 4.1421 4.1421 4.2175 4.2175 4.4066 4.4066 4.4275 4.4275 4.4349 4.4349 4.5061 4.5061 4.6562 4.6562 4.6871 4.6871 4.7391 4.7391 4.8444 4.8444 4.9297 4.9297 5.0219 5.0219 5.0466 5.0466 5.1645 5.1645 5.4882 5.4882 5.8010 5.8010 6.0794 6.0794 6.3104 6.3104 6.5473 6.5473 6.7499 6.7499 7.1615 7.1615 7.2490 7.2490 7.4913 7.4913 7.4974 7.4974 7.5382 7.5382 7.9116 7.9116 8.1421 8.1421 8.5007 8.5007 8.9147 8.9147 9.0707 9.0707 9.4268 9.4268 9.4560 9.4560 9.4667 9.4667 9.5271 9.5271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.2283 ( 27225 PWs) bands (ev): -75.9088 -75.9088 -75.9085 -75.9085 -75.9084 -75.9084 -75.9069 -75.9069 -46.3160 -46.3160 -46.3159 -46.3159 -46.3156 -46.3156 -46.3156 -46.3156 -44.7269 -44.7269 -44.7267 -44.7267 -44.7266 -44.7266 -44.7265 -44.7265 -44.1171 -44.1171 -44.1169 -44.1169 -44.1168 -44.1168 -44.1167 -44.1167 -14.3485 -14.3485 -14.3217 -14.3217 -14.2733 -14.2733 -14.2603 -14.2603 -12.7575 -12.7575 -12.7471 -12.7471 -12.7396 -12.7396 -12.7321 -12.7321 -11.5693 -11.5693 -11.5510 -11.5510 -11.3921 -11.3921 -11.3411 -11.3411 -11.2392 -11.2392 -11.1962 -11.1962 -11.0428 -11.0428 -11.0228 -11.0228 -2.0314 -2.0314 -2.0159 -2.0159 -1.9937 -1.9937 -1.9117 -1.9117 -1.6857 -1.6857 -1.6723 -1.6723 -1.6328 -1.6328 -1.6038 -1.6038 -1.6005 -1.6005 -1.5170 -1.5170 -1.4741 -1.4741 -1.4638 -1.4638 -0.2735 -0.2735 -0.0589 -0.0589 -0.0468 -0.0468 0.0412 0.0412 0.0997 0.0997 0.1502 0.1502 0.4683 0.4683 0.5041 0.5041 0.5629 0.5629 0.6989 0.6989 0.9028 0.9028 0.9761 0.9761 1.4190 1.4190 1.5288 1.5288 1.5519 1.5519 1.7166 1.7166 1.7397 1.7397 1.8817 1.8817 1.8940 1.8940 2.0691 2.0691 2.2444 2.2444 2.2802 2.2802 2.5165 2.5165 2.6308 2.6308 2.6887 2.6887 2.7357 2.7357 2.7993 2.7993 2.8664 2.8664 2.9269 2.9269 2.9638 2.9638 3.0155 3.0155 3.1055 3.1055 3.1599 3.1599 3.2016 3.2016 3.3000 3.3000 3.3377 3.3377 3.3918 3.3918 3.4424 3.4424 3.4734 3.4734 3.5388 3.5388 3.8151 3.8151 3.8546 3.8546 4.1534 4.1534 4.2162 4.2162 4.2381 4.2381 4.2797 4.2797 4.4845 4.4845 4.6043 4.6043 4.6552 4.6552 4.6843 4.6843 4.7571 4.7571 4.8183 4.8183 4.8647 4.8647 4.9686 4.9686 5.1061 5.1061 5.1501 5.1501 5.5846 5.5846 5.7382 5.7382 6.0821 6.0821 6.2151 6.2151 6.6908 6.6908 6.8748 6.8748 6.9516 6.9516 7.1445 7.1445 7.4710 7.4710 7.4952 7.4952 7.5779 7.5779 7.8049 7.8049 8.4573 8.4573 8.7726 8.7726 8.8634 8.8634 9.0561 9.0561 9.2955 9.2955 9.3804 9.3804 9.4635 9.4635 9.5210 9.5210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2650-0.0000 ( 27216 PWs) bands (ev): -75.9085 -75.9085 -75.9084 -75.9084 -75.9080 -75.9080 -75.9071 -75.9071 -46.3160 -46.3160 -46.3160 -46.3160 -46.3156 -46.3156 -46.3156 -46.3156 -44.7269 -44.7269 -44.7268 -44.7268 -44.7266 -44.7266 -44.7265 -44.7265 -44.1171 -44.1171 -44.1170 -44.1170 -44.1167 -44.1167 -44.1167 -44.1167 -14.3459 -14.3459 -14.3166 -14.3166 -14.2777 -14.2777 -14.2624 -14.2624 -12.7585 -12.7585 -12.7494 -12.7494 -12.7375 -12.7375 -12.7314 -12.7314 -11.5675 -11.5675 -11.5491 -11.5491 -11.3890 -11.3890 -11.3371 -11.3371 -11.2473 -11.2473 -11.2047 -11.2047 -11.0407 -11.0407 -11.0213 -11.0213 -2.0922 -2.0922 -2.0729 -2.0729 -1.9304 -1.9304 -1.8803 -1.8803 -1.7236 -1.7236 -1.6953 -1.6953 -1.6822 -1.6822 -1.6397 -1.6397 -1.5109 -1.5109 -1.4814 -1.4814 -1.4711 -1.4711 -1.4530 -1.4530 -0.2661 -0.2661 -0.1077 -0.1077 -0.0705 -0.0705 0.0143 0.0143 0.1644 0.1644 0.2142 0.2142 0.4140 0.4140 0.6131 0.6131 0.6901 0.6901 0.7691 0.7691 0.8650 0.8650 0.9914 0.9914 1.3978 1.3978 1.4979 1.4979 1.5688 1.5688 1.6669 1.6669 1.7590 1.7590 1.9328 1.9328 1.9784 1.9784 2.0143 2.0143 2.1851 2.1851 2.2723 2.2723 2.5005 2.5005 2.5439 2.5439 2.5717 2.5717 2.6256 2.6256 2.7555 2.7555 2.8476 2.8476 2.8844 2.8844 2.9543 2.9543 3.0231 3.0231 3.0586 3.0586 3.1674 3.1674 3.2246 3.2246 3.2910 3.2910 3.3715 3.3715 3.4305 3.4305 3.4460 3.4460 3.4805 3.4805 3.5436 3.5436 3.8658 3.8658 3.9415 3.9415 4.0805 4.0805 4.1563 4.1563 4.2557 4.2557 4.3456 4.3456 4.4864 4.4864 4.4912 4.4912 4.5923 4.5923 4.6302 4.6302 4.7721 4.7721 4.8077 4.8077 5.0172 5.0172 5.0572 5.0572 5.1562 5.1562 5.2114 5.2114 5.5713 5.5713 5.7270 5.7270 6.1836 6.1836 6.2629 6.2629 6.6603 6.6603 6.7319 6.7319 7.1813 7.1813 7.2190 7.2190 7.4130 7.4130 7.4674 7.4674 7.7016 7.7016 7.8547 7.8547 8.3901 8.3901 8.6520 8.6520 8.9130 8.9130 9.0377 9.0377 9.1178 9.1178 9.3349 9.3349 9.5625 9.5625 9.6160 9.6160 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 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-0.2025 -0.2025 -0.1020 -0.1020 -0.0120 -0.0120 0.0313 0.0313 0.0837 0.0837 0.1527 0.1527 0.4136 0.4136 0.5216 0.5216 0.7003 0.7003 0.7304 0.7304 0.8598 0.8598 0.9294 0.9294 1.4743 1.4743 1.5637 1.5637 1.6272 1.6272 1.6787 1.6787 1.7357 1.7357 1.8242 1.8242 2.0011 2.0011 2.0373 2.0373 2.1754 2.1754 2.2472 2.2472 2.4973 2.4973 2.5835 2.5835 2.6740 2.6740 2.7059 2.7059 2.7390 2.7390 2.8155 2.8155 2.8733 2.8733 2.9703 2.9703 3.0417 3.0417 3.0642 3.0642 3.1503 3.1503 3.1809 3.1809 3.2942 3.2942 3.3454 3.3454 3.4055 3.4055 3.4313 3.4313 3.4649 3.4649 3.5093 3.5093 3.8975 3.8975 3.9960 3.9960 4.0710 4.0710 4.1970 4.1970 4.2619 4.2619 4.2881 4.2881 4.4324 4.4324 4.4536 4.4536 4.6561 4.6561 4.7485 4.7485 4.8159 4.8159 4.8582 4.8582 4.9820 4.9820 5.0035 5.0035 5.1212 5.1212 5.1613 5.1613 5.6159 5.6159 5.6933 5.6933 6.1810 6.1810 6.2334 6.2334 6.7409 6.7409 6.8238 6.8238 7.0071 7.0071 7.0885 7.0885 7.4714 7.4714 7.4871 7.4871 7.6340 7.6340 7.7444 7.7444 8.6500 8.6500 8.7893 8.7893 8.9158 8.9158 9.0275 9.0275 9.2179 9.2179 9.3167 9.3167 9.4981 9.4981 9.5096 9.5096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 27206 PWs) bands (ev): -75.9084 -75.9084 -75.9084 -75.9084 -75.9073 -75.9073 -75.9073 -75.9073 -46.3158 -46.3158 -46.3158 -46.3158 -46.3157 -46.3157 -46.3157 -46.3157 -44.7268 -44.7268 -44.7268 -44.7268 -44.7266 -44.7266 -44.7266 -44.7266 -44.1171 -44.1171 -44.1171 -44.1171 -44.1167 -44.1167 -44.1167 -44.1167 -14.2778 -14.2778 -14.2778 -14.2778 -14.2464 -14.2464 -14.2464 -14.2464 -12.8226 -12.8226 -12.8226 -12.8226 -12.7876 -12.7876 -12.7876 -12.7876 -11.4892 -11.4892 -11.4892 -11.4892 -11.4223 -11.4223 -11.4223 -11.4223 -11.1627 -11.1627 -11.1627 -11.1627 -11.0960 -11.0960 -11.0960 -11.0960 -1.9473 -1.9473 -1.9473 -1.9473 -1.8580 -1.8580 -1.8580 -1.8580 -1.7594 -1.7594 -1.7594 -1.7594 -1.6808 -1.6808 -1.6808 -1.6808 -1.6201 -1.6201 -1.6201 -1.6201 -1.5216 -1.5216 -1.5216 -1.5216 -0.1589 -0.1589 -0.1589 -0.1589 0.0825 0.0825 0.0825 0.0825 0.4073 0.4073 0.4073 0.4073 0.4460 0.4460 0.4460 0.4460 0.7756 0.7756 0.7756 0.7756 1.0911 1.0911 1.0911 1.0911 1.4114 1.4114 1.4114 1.4114 1.5181 1.5181 1.5181 1.5181 1.7620 1.7620 1.7620 1.7620 1.9932 1.9932 1.9932 1.9932 2.3195 2.3195 2.3195 2.3195 2.6001 2.6001 2.6001 2.6001 2.6432 2.6432 2.6432 2.6432 2.7944 2.7944 2.7944 2.7944 2.8932 2.8932 2.8932 2.8932 2.9799 2.9799 2.9799 2.9799 3.1491 3.1491 3.1491 3.1491 3.3254 3.3254 3.3254 3.3254 3.4680 3.4680 3.4680 3.4680 3.6083 3.6083 3.6083 3.6083 3.8227 3.8227 3.8227 3.8227 4.0853 4.0853 4.0853 4.0853 4.2865 4.2865 4.2865 4.2865 4.5765 4.5765 4.5765 4.5765 4.7048 4.7048 4.7048 4.7048 4.8141 4.8141 4.8141 4.8141 4.8702 4.8702 4.8702 4.8702 4.9497 4.9497 4.9497 4.9497 5.8100 5.8100 5.8100 5.8100 6.0408 6.0408 6.0408 6.0408 6.5044 6.5044 6.5044 6.5044 7.0740 7.0740 7.0740 7.0740 7.4637 7.4637 7.4637 7.4637 7.8611 7.8611 7.8611 7.8611 8.2241 8.2241 8.2241 8.2241 8.7562 8.7562 8.7562 8.7562 9.4621 9.4621 9.4621 9.4621 9.6265 9.6265 9.6265 9.6265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2283 ( 27174 PWs) bands (ev): -75.9074 -75.9074 -75.9074 -75.9074 -75.9072 -75.9072 -75.9072 -75.9072 -46.3158 -46.3158 -46.3158 -46.3158 -46.3158 -46.3158 -46.3158 -46.3158 -44.7267 -44.7267 -44.7267 -44.7267 -44.7266 -44.7266 -44.7266 -44.7266 -44.1169 -44.1169 -44.1169 -44.1169 -44.1167 -44.1167 -44.1167 -44.1167 -14.2698 -14.2698 -14.2698 -14.2698 -14.2543 -14.2543 -14.2543 -14.2543 -12.8139 -12.8139 -12.8139 -12.8139 -12.7964 -12.7964 -12.7964 -12.7964 -11.4751 -11.4751 -11.4751 -11.4751 -11.4423 -11.4423 -11.4423 -11.4423 -11.1427 -11.1427 -11.1427 -11.1427 -11.1099 -11.1099 -11.1099 -11.1099 -1.9093 -1.9093 -1.9093 -1.9093 -1.8657 -1.8657 -1.8657 -1.8657 -1.7431 -1.7431 -1.7431 -1.7431 -1.6720 -1.6720 -1.6720 -1.6720 -1.6360 -1.6360 -1.6360 -1.6360 -1.5575 -1.5575 -1.5575 -1.5575 -0.0981 -0.0981 -0.0981 -0.0981 0.0306 0.0306 0.0306 0.0306 0.3990 0.3990 0.3990 0.3990 0.4122 0.4122 0.4122 0.4122 0.7954 0.7954 0.7954 0.7954 0.9371 0.9371 0.9371 0.9371 1.5470 1.5470 1.5470 1.5470 1.6719 1.6719 1.6719 1.6719 1.7079 1.7079 1.7079 1.7079 1.8983 1.8983 1.8983 1.8983 2.3814 2.3814 2.3814 2.3814 2.5595 2.5595 2.5595 2.5595 2.6962 2.6962 2.6962 2.6962 2.8242 2.8242 2.8242 2.8242 2.9266 2.9266 2.9266 2.9266 2.9929 2.9929 2.9929 2.9929 3.1719 3.1719 3.1719 3.1719 3.2779 3.2779 3.2779 3.2779 3.4353 3.4353 3.4353 3.4353 3.4896 3.4896 3.4896 3.4896 3.9553 3.9553 3.9553 3.9553 4.1031 4.1031 4.1031 4.1031 4.2752 4.2752 4.2752 4.2752 4.4233 4.4233 4.4233 4.4233 4.7175 4.7175 4.7175 4.7175 4.7844 4.7844 4.7844 4.7844 4.9159 4.9159 4.9159 4.9159 4.9689 4.9689 4.9689 4.9689 5.8339 5.8339 5.8339 5.8339 5.9687 5.9687 5.9687 5.9687 6.6543 6.6543 6.6543 6.6543 6.9271 6.9271 6.9271 6.9271 7.5180 7.5180 7.5180 7.5180 7.7353 7.7353 7.7353 7.7353 8.5044 8.5044 8.5044 8.5044 8.7557 8.7557 8.7557 8.7557 9.4332 9.4332 9.4332 9.4332 9.5074 9.5074 9.5074 9.5074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2650 0.0000 ( 27238 PWs) bands (ev): -75.9097 -75.9097 -75.9097 -75.9097 -75.9072 -75.9072 -75.9072 -75.9072 -46.3158 -46.3158 -46.3158 -46.3158 -46.3158 -46.3158 -46.3158 -46.3158 -44.7268 -44.7268 -44.7268 -44.7268 -44.7266 -44.7266 -44.7266 -44.7266 -44.1170 -44.1170 -44.1170 -44.1170 -44.1167 -44.1167 -44.1167 -44.1167 -14.2771 -14.2771 -14.2770 -14.2770 -14.2461 -14.2461 -14.2461 -14.2461 -12.8236 -12.8236 -12.8235 -12.8235 -12.7879 -12.7879 -12.7879 -12.7879 -11.4759 -11.4759 -11.4757 -11.4757 -11.4359 -11.4359 -11.4357 -11.4357 -11.1667 -11.1667 -11.1664 -11.1664 -11.0933 -11.0933 -11.0930 -11.0930 -1.9817 -1.9817 -1.9806 -1.9806 -1.8444 -1.8444 -1.8399 -1.8399 -1.7625 -1.7625 -1.7463 -1.7463 -1.7111 -1.7111 -1.7022 -1.7022 -1.6025 -1.6025 -1.6022 -1.6022 -1.5228 -1.5228 -1.5202 -1.5202 -0.1095 -0.1095 -0.0976 -0.0976 0.0344 0.0344 0.0467 0.0467 0.3721 0.3721 0.3722 0.3722 0.5704 0.5704 0.5795 0.5795 0.7304 0.7304 0.7439 0.7439 0.9206 0.9206 0.9232 0.9232 1.4800 1.4800 1.4849 1.4849 1.7387 1.7387 1.7423 1.7423 1.7789 1.7789 1.7839 1.7839 2.0425 2.0425 2.0533 2.0533 2.2478 2.2478 2.2618 2.2618 2.4889 2.4889 2.5328 2.5328 2.5867 2.5867 2.5913 2.5913 2.7215 2.7215 2.7314 2.7314 2.8175 2.8175 2.8186 2.8186 2.9623 2.9623 3.0263 3.0263 3.1349 3.1349 3.1805 3.1805 3.3306 3.3306 3.3344 3.3344 3.4316 3.4316 3.4422 3.4422 3.5068 3.5068 3.5458 3.5458 3.9595 3.9595 4.0014 4.0014 4.1192 4.1192 4.1262 4.1262 4.2028 4.2028 4.2491 4.2491 4.4369 4.4369 4.4726 4.4726 4.6438 4.6438 4.6533 4.6533 4.8044 4.8044 4.8082 4.8082 4.9759 4.9759 4.9765 4.9765 5.0775 5.0775 5.0823 5.0823 5.8701 5.8701 5.8772 5.8772 5.9830 5.9830 5.9909 5.9909 6.5733 6.5733 6.5816 6.5816 7.0469 7.0469 7.0485 7.0485 7.4561 7.4561 7.4580 7.4580 7.8680 7.8680 7.8751 7.8751 8.4313 8.4313 8.4362 8.4362 8.7033 8.7033 8.7035 8.7035 9.3051 9.3051 9.3068 9.3068 9.6248 9.6248 9.6271 9.6271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2650 0.2283 ( 27242 PWs) bands (ev): -75.9088 -75.9088 -75.9088 -75.9088 -75.9083 -75.9083 -75.9083 -75.9083 -46.3158 -46.3158 -46.3158 -46.3158 -46.3158 -46.3158 -46.3158 -46.3158 -44.7268 -44.7268 -44.7268 -44.7268 -44.7266 -44.7266 -44.7266 -44.7266 -44.1170 -44.1170 -44.1170 -44.1170 -44.1168 -44.1168 -44.1168 -44.1168 -14.2693 -14.2693 -14.2693 -14.2693 -14.2540 -14.2540 -14.2540 -14.2540 -12.8147 -12.8147 -12.8147 -12.8147 -12.7969 -12.7969 -12.7969 -12.7969 -11.4676 -11.4676 -11.4675 -11.4675 -11.4479 -11.4479 -11.4478 -11.4478 -11.1462 -11.1462 -11.1461 -11.1461 -11.1099 -11.1099 -11.1097 -11.1097 -1.9372 -1.9372 -1.9358 -1.9358 -1.8696 -1.8696 -1.8672 -1.8672 -1.7376 -1.7376 -1.7293 -1.7293 -1.6862 -1.6862 -1.6847 -1.6847 -1.6267 -1.6267 -1.6230 -1.6230 -1.5622 -1.5622 -1.5592 -1.5592 -0.0595 -0.0595 -0.0510 -0.0510 0.0222 0.0222 0.0263 0.0263 0.3845 0.3845 0.3846 0.3846 0.5010 0.5010 0.5021 0.5021 0.7597 0.7597 0.7691 0.7691 0.8494 0.8494 0.8529 0.8529 1.5240 1.5240 1.5248 1.5248 1.6567 1.6567 1.6592 1.6592 1.8734 1.8734 1.8836 1.8836 2.0074 2.0074 2.0145 2.0145 2.3240 2.3240 2.3418 2.3418 2.4496 2.4496 2.4743 2.4743 2.6477 2.6477 2.6492 2.6492 2.7261 2.7261 2.7384 2.7384 2.8700 2.8700 2.8852 2.8852 2.9502 2.9502 3.0287 3.0287 3.1510 3.1510 3.1823 3.1823 3.2605 3.2605 3.2795 3.2795 3.4286 3.4286 3.4396 3.4396 3.4861 3.4861 3.4994 3.4994 3.9941 3.9941 4.0332 4.0332 4.1067 4.1067 4.1292 4.1292 4.2088 4.2088 4.2558 4.2558 4.3214 4.3214 4.3260 4.3260 4.7668 4.7668 4.7691 4.7691 4.8530 4.8530 4.8594 4.8594 4.9337 4.9337 4.9508 4.9508 5.0318 5.0318 5.0323 5.0323 5.8882 5.8882 5.8918 5.8918 5.9497 5.9497 5.9534 5.9534 6.6813 6.6813 6.6873 6.6873 6.9320 6.9320 6.9355 6.9355 7.4960 7.4960 7.4969 7.4969 7.7237 7.7237 7.7287 7.7287 8.6002 8.6002 8.6067 8.6067 8.7322 8.7322 8.7328 8.7328 9.3591 9.3591 9.3632 9.3632 9.5193 9.5193 9.5236 9.5236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3586 ev ! total energy = -1673.10919249 Ry Harris-Foulkes estimate = -1673.10919249 Ry estimated scf accuracy < 3.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -1108.46611576 Ry hartree contribution = 654.66379183 Ry xc contribution = -298.22570137 Ry ewald contribution = -921.08109439 Ry smearing contrib. (-TS) = -0.00007281 Ry convergence has been achieved in 20 iterations Writing output data file MnAgO4.save init_run : 15.80s CPU 11.31s WALL ( 1 calls) electrons : 870.22s CPU 655.03s WALL ( 1 calls) Called by init_run: wfcinit : 14.10s CPU 10.23s WALL ( 1 calls) potinit : 0.33s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 668.17s CPU 548.60s WALL ( 20 calls) sum_band : 188.87s CPU 98.51s WALL ( 20 calls) v_of_rho : 0.48s CPU 0.25s WALL ( 21 calls) v_h : 0.03s CPU 0.02s WALL ( 21 calls) v_xc : 0.44s CPU 0.22s WALL ( 21 calls) newd : 11.95s CPU 6.94s WALL ( 21 calls) mix_rho : 0.71s CPU 0.38s WALL ( 20 calls) Called by c_bands: init_us_2 : 3.87s CPU 2.03s WALL ( 492 calls) cegterg : 626.52s CPU 526.71s WALL ( 240 calls) Called by sum_band: sum_band:bec : 6.50s CPU 3.31s WALL ( 240 calls) addusdens : 5.69s CPU 3.94s WALL ( 20 calls) Called by *egterg: h_psi : 389.85s CPU 294.31s WALL ( 832 calls) s_psi : 36.50s CPU 36.37s WALL ( 832 calls) g_psi : 1.23s CPU 1.28s WALL ( 580 calls) cdiaghg : 88.68s CPU 90.04s WALL ( 820 calls) cegterg:over : 38.93s CPU 38.95s WALL ( 580 calls) cegterg:upda : 32.11s CPU 32.56s WALL ( 580 calls) cegterg:last : 14.86s CPU 14.90s WALL ( 241 calls) cdiaghg:chol : 6.04s CPU 6.10s WALL ( 820 calls) cdiaghg:inve : 4.45s CPU 4.57s WALL ( 820 calls) cdiaghg:para : 9.17s CPU 9.24s WALL ( 1640 calls) Called by h_psi: h_psi:vloc : 309.41s CPU 214.77s WALL ( 832 calls) h_psi:vnl : 76.14s CPU 76.32s WALL ( 832 calls) add_vuspsi : 37.50s CPU 37.67s WALL ( 832 calls) General routines calbec : 83.55s CPU 61.51s WALL ( 1072 calls) fft : 1.46s CPU 0.75s WALL ( 635 calls) ffts : 0.42s CPU 0.21s WALL ( 164 calls) fftw : 411.15s CPU 262.26s WALL ( 693588 calls) interpolate : 0.68s CPU 0.35s WALL ( 164 calls) Parallel routines fft_scatter : 109.33s CPU 83.02s WALL ( 694387 calls) PWSCF : 14m58.03s CPU 11m30.79s WALL This run was terminated on: 20:27:52 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=