Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:34: 0 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 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 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 93 53 14 9475 4177 594 Max 94 54 16 9482 4206 603 Sum 3365 1941 545 341173 150777 21517 bravais-lattice index = 14 lattice parameter (alat) = 11.4158 a.u. unit-cell volume = 3464.5476 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 188.00 number of Kohn-Sham states= 226 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)= 11.415835 celldm(2)= 1.000000 celldm(3)= 2.328754 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.328754 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.429414 ) 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) K 9.00 39.09830 K( 1.00) 8 Sym. Ops. (no 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 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1643768 ) 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 ) ( -0.2500000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.5821884 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.2500000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5821884 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1643768 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.2500000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5821884 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.2500000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5821884 ) double point group D_4 (422) there are 7 classes and 2 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' -C2 -2C2' -2C2' G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 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 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2' -2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1431381), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1431381), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1431381), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1431381), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1431381), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1431381), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 341173 G-vectors FFT dimensions: ( 72, 72, 160) Smooth grid: 150777 G-vectors FFT dimensions: ( 50, 50, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.69 Mb ( 1070, 226) NL pseudopotentials 5.36 Mb ( 535, 656) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.07 Mb ( 9477) G-vector shells 0.03 Mb ( 4372) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 14.76 Mb ( 1070, 904) Each subspace H/S matrix 0.78 Mb ( 226, 226) Each matrix 4.52 Mb ( 656, 2, 226) Arrays for rho mixing 3.16 Mb ( 25920, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 187.77185, renormalised to 188.00000 Starting wfc are 328 randomized atomic wfcs total cpu time spent up to now is 14.6 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 41.1 secs total energy = -1206.12911831 Ry Harris-Foulkes estimate = -1211.21083987 Ry estimated scf accuracy < 6.48198410 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-03, avg # of iterations = 4.9 total cpu time spent up to now is 81.7 secs total energy = -1202.29797060 Ry Harris-Foulkes estimate = -1215.58201514 Ry estimated scf accuracy < 43.14035539 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-03, avg # of iterations = 4.6 total cpu time spent up to now is 120.3 secs total energy = -1205.63964061 Ry Harris-Foulkes estimate = -1213.58901253 Ry estimated scf accuracy < 66.28205860 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-03, avg # of iterations = 4.0 total cpu time spent up to now is 148.9 secs total energy = -1209.80526372 Ry Harris-Foulkes estimate = -1209.88485372 Ry estimated scf accuracy < 0.31726924 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 3.4 total cpu time spent up to now is 175.4 secs total energy = -1209.79536954 Ry Harris-Foulkes estimate = -1209.83555068 Ry estimated scf accuracy < 0.14370539 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.64E-05, avg # of iterations = 2.5 total cpu time spent up to now is 198.5 secs total energy = -1209.80316910 Ry Harris-Foulkes estimate = -1209.81298650 Ry estimated scf accuracy < 0.06668969 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-05, avg # of iterations = 2.0 total cpu time spent up to now is 220.0 secs total energy = -1209.80693681 Ry Harris-Foulkes estimate = -1209.80868079 Ry estimated scf accuracy < 0.01786689 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.50E-06, avg # of iterations = 8.5 total cpu time spent up to now is 255.4 secs total energy = -1209.80853532 Ry Harris-Foulkes estimate = -1209.80909718 Ry estimated scf accuracy < 0.00800549 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-06, avg # of iterations = 2.7 total cpu time spent up to now is 278.2 secs total energy = -1209.80820975 Ry Harris-Foulkes estimate = -1209.80881718 Ry estimated scf accuracy < 0.00417114 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-06, avg # of iterations = 2.2 total cpu time spent up to now is 299.8 secs total energy = -1209.80848239 Ry Harris-Foulkes estimate = -1209.80852905 Ry estimated scf accuracy < 0.00052882 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-07, avg # of iterations = 4.2 total cpu time spent up to now is 329.4 secs total energy = -1209.80855039 Ry Harris-Foulkes estimate = -1209.80857813 Ry estimated scf accuracy < 0.00014006 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-08, avg # of iterations = 2.3 total cpu time spent up to now is 351.8 secs total energy = -1209.80853941 Ry Harris-Foulkes estimate = -1209.80855859 Ry estimated scf accuracy < 0.00004337 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-08, avg # of iterations = 4.0 total cpu time spent up to now is 384.3 secs total energy = -1209.80855343 Ry Harris-Foulkes estimate = -1209.80855584 Ry estimated scf accuracy < 0.00001009 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-09, avg # of iterations = 1.0 total cpu time spent up to now is 404.7 secs total energy = -1209.80855298 Ry Harris-Foulkes estimate = -1209.80855391 Ry estimated scf accuracy < 0.00000281 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-09, avg # of iterations = 3.2 total cpu time spent up to now is 432.3 secs total energy = -1209.80855399 Ry Harris-Foulkes estimate = -1209.80855404 Ry estimated scf accuracy < 0.00000023 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 3.2 total cpu time spent up to now is 459.3 secs total energy = -1209.80855402 Ry Harris-Foulkes estimate = -1209.80855402 Ry estimated scf accuracy < 0.00000004 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-11, avg # of iterations = 3.0 total cpu time spent up to now is 482.5 secs total energy = -1209.80855401 Ry Harris-Foulkes estimate = -1209.80855402 Ry estimated scf accuracy < 0.00000003 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-11, avg # of iterations = 2.8 total cpu time spent up to now is 506.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18875 PWs) bands (ev): -25.0412 -25.0412 -25.0321 -25.0321 -25.0321 -25.0321 -25.0236 -25.0236 -24.6488 -24.6488 -24.6458 -24.6458 -24.6297 -24.6297 -24.6297 -24.6297 -24.6247 -24.6247 -24.6247 -24.6247 -24.6125 -24.6125 -24.6005 -24.6005 -12.1038 -12.1038 -12.0540 -12.0540 -12.0540 -12.0540 -12.0054 -12.0054 -11.8065 -11.8065 -11.8060 -11.8060 -11.8037 -11.8037 -11.8028 -11.8028 -8.8560 -8.8560 -8.8542 -8.8542 -8.8481 -8.8481 -8.8134 -8.8134 -8.6198 -8.6198 -8.6095 -8.6095 -8.6032 -8.6032 -8.5856 -8.5856 -8.5761 -8.5761 -8.4999 -8.4999 -8.4725 -8.4725 -8.4569 -8.4569 -8.3820 -8.3820 -8.3531 -8.3531 -8.2919 -8.2919 -8.2729 -8.2729 -8.2467 -8.2467 -8.2446 -8.2446 -8.1920 -8.1920 -8.1500 -8.1500 -8.1350 -8.1350 -8.1051 -8.1051 -8.0958 -8.0958 -8.0890 -8.0890 -8.0725 -8.0725 -8.0181 -8.0181 -8.0141 -8.0141 -7.9957 -7.9957 -7.9859 -7.9859 -7.9834 -7.9834 -7.9648 -7.9648 -7.9271 -7.9271 -7.9249 -7.9249 -7.9003 -7.9003 -7.8836 -7.8836 -7.8746 -7.8746 0.8476 0.8476 0.8827 0.8827 0.8828 0.8828 0.9105 0.9105 1.8758 1.8758 2.0715 2.0715 2.0717 2.0717 2.1883 2.1883 2.2001 2.2001 2.2053 2.2053 2.2061 2.2061 2.2446 2.2446 2.4901 2.4901 2.5718 2.5718 2.5723 2.5723 2.7989 2.7989 2.8074 2.8074 2.8208 2.8208 2.8216 2.8216 2.8803 2.8803 2.9459 2.9459 2.9513 2.9513 2.9567 2.9567 2.9578 2.9578 4.4581 4.4581 5.0113 5.0113 5.0228 5.0228 5.0232 5.0232 6.0101 6.0101 6.1219 6.1219 6.1230 6.1230 6.1291 6.1291 6.2188 6.2188 6.2507 6.2507 6.2610 6.2610 6.2640 6.2640 6.5123 6.5123 6.5407 6.5407 6.5414 6.5414 6.5737 6.5737 6.5980 6.5980 6.6034 6.6034 6.6102 6.6102 6.6441 6.6441 7.7538 7.7538 7.7551 7.7551 7.9924 7.9924 8.6086 8.6086 8.6675 8.6675 8.6762 8.6762 8.7194 8.7194 8.9384 8.9384 8.9914 8.9914 9.1145 9.1145 9.4399 9.4399 9.4411 9.4411 10.1233 10.1233 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 0.9231 0.9231 0.5979 0.5979 0.5853 0.5853 0.1163 0.1163 0.0215 0.0215 0.0145 0.0145 0.0089 0.0089 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1431 ( 18890 PWs) bands (ev): -25.0399 -25.0399 -25.0366 -25.0365 -25.0278 -25.0278 -25.0247 -25.0247 -24.6456 -24.6456 -24.6436 -24.6436 -24.6380 -24.6380 -24.6366 -24.6366 -24.6212 -24.6212 -24.6149 -24.6149 -24.6126 -24.6126 -24.6037 -24.6037 -12.0970 -12.0970 -12.0787 -12.0787 -12.0296 -12.0295 -12.0118 -12.0118 -11.8069 -11.8067 -11.8058 -11.8049 -11.8048 -11.8037 -11.8029 -11.8025 -8.8597 -8.8572 -8.8537 -8.8534 -8.8429 -8.8353 -8.8245 -8.8196 -8.6206 -8.6157 -8.6083 -8.6006 -8.5967 -8.5928 -8.5910 -8.5878 -8.5748 -8.5577 -8.5239 -8.5205 -8.4855 -8.4710 -8.4503 -8.4481 -8.3884 -8.3611 -8.3580 -8.3394 -8.3375 -8.3228 -8.2995 -8.2964 -8.2188 -8.2138 -8.1970 -8.1954 -8.1871 -8.1740 -8.1661 -8.1627 -8.1601 -8.1553 -8.1515 -8.1239 -8.0920 -8.0847 -8.0791 -8.0783 -8.0590 -8.0575 -8.0574 -8.0552 -7.9931 -7.9896 -7.9891 -7.9879 -7.9703 -7.9681 -7.9658 -7.9652 -7.9574 -7.9550 -7.9259 -7.9221 -7.9213 -7.9176 -7.9059 -7.9046 -7.9044 -7.9027 -7.8940 -7.8934 0.8526 0.8527 0.8660 0.8661 0.8975 0.8977 0.9072 0.9073 1.9039 1.9039 1.9774 1.9776 2.1577 2.1577 2.1919 2.1920 2.1931 2.1994 2.1995 2.2062 2.2071 2.2085 2.2244 2.2260 2.4932 2.4934 2.5130 2.5134 2.6799 2.6806 2.7933 2.7946 2.8109 2.8109 2.8126 2.8136 2.8167 2.8180 2.8295 2.8308 2.9458 2.9468 2.9520 2.9531 2.9532 2.9539 2.9565 2.9575 4.5804 4.5805 4.8336 4.8339 5.0330 5.0332 5.0663 5.0666 6.0294 6.0299 6.0769 6.0774 6.1325 6.1329 6.1384 6.1387 6.2252 6.2278 6.2430 6.2469 6.2551 6.2568 6.2633 6.2657 6.5173 6.5174 6.5284 6.5287 6.5544 6.5563 6.5669 6.5706 6.5932 6.5960 6.5967 6.6015 6.6219 6.6240 6.6377 6.6382 7.7076 7.7089 7.8757 7.8767 8.0802 8.0820 8.4732 8.4769 8.6722 8.6797 8.6968 8.6984 8.7047 8.7053 8.7931 8.7939 9.0339 9.0345 9.2409 9.2420 9.3102 9.3112 9.4672 9.4683 10.2488 10.2492 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 18865 PWs) bands (ev): -25.0386 -25.0386 -25.0312 -25.0312 -25.0307 -25.0307 -25.0239 -25.0239 -24.6501 -24.6501 -24.6476 -24.6476 -24.6298 -24.6298 -24.6297 -24.6297 -24.6256 -24.6256 -24.6254 -24.6254 -24.6113 -24.6113 -24.6016 -24.6016 -12.1317 -12.1317 -12.0947 -12.0945 -12.0943 -12.0939 -12.0599 -12.0598 -11.7621 -11.7616 -11.7601 -11.7592 -11.7551 -11.7542 -11.7521 -11.7516 -8.8604 -8.8595 -8.8465 -8.8460 -8.8452 -8.8407 -8.8228 -8.8216 -8.6408 -8.6338 -8.6303 -8.6256 -8.6224 -8.6149 -8.6004 -8.5970 -8.5420 -8.5317 -8.5013 -8.4965 -8.4748 -8.4724 -8.4613 -8.4545 -8.3799 -8.3718 -8.3578 -8.3528 -8.3063 -8.2870 -8.2831 -8.2636 -8.2603 -8.2527 -8.2327 -8.2169 -8.1811 -8.1757 -8.1617 -8.1600 -8.1469 -8.1464 -8.1074 -8.0937 -8.0898 -8.0882 -8.0832 -8.0791 -8.0703 -8.0536 -8.0252 -8.0206 -8.0116 -8.0103 -8.0057 -8.0023 -7.9866 -7.9783 -7.9758 -7.9723 -7.9666 -7.9644 -7.9498 -7.9473 -7.9354 -7.9317 -7.9214 -7.9199 -7.8850 -7.8849 -7.8788 -7.8780 0.9325 0.9327 0.9626 0.9630 0.9631 0.9634 0.9869 0.9870 1.9181 1.9188 2.0714 2.0772 2.0794 2.0845 2.1709 2.1720 2.1735 2.1818 2.1828 2.1834 2.1873 2.1968 2.2252 2.2262 2.5637 2.5646 2.5756 2.5828 2.5864 2.5937 2.7271 2.7276 2.7499 2.7509 2.7779 2.7849 2.7976 2.8063 2.8369 2.8373 2.8481 2.8564 2.8749 2.8760 2.8896 2.8896 2.8941 2.8956 4.5971 4.5973 5.0016 5.0051 5.0422 5.0503 5.0644 5.0694 6.0315 6.0323 6.1226 6.1251 6.1265 6.1282 6.1345 6.1360 6.2184 6.2187 6.2455 6.2471 6.2515 6.2531 6.2569 6.2577 6.5154 6.5208 6.5440 6.5495 6.5523 6.5583 6.5694 6.5722 6.5939 6.6023 6.6075 6.6165 6.6204 6.6207 6.6369 6.6392 7.7604 7.7613 7.7803 7.7815 7.8794 7.8797 8.3179 8.3181 8.6862 8.6959 8.7094 8.7202 8.9650 8.9656 9.0275 9.0290 9.1564 9.1569 9.3768 9.3778 9.6052 9.6059 9.6170 9.6197 10.1961 10.1965 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 0.9048 0.8652 0.5389 0.4381 0.3877 0.2889 0.1528 0.1277 0.0289 0.0158 0.0108 0.0056 0.0042 0.0041 0.0013 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1431 ( 18876 PWs) bands (ev): -25.0375 -25.0375 -25.0347 -25.0347 -25.0274 -25.0274 -25.0248 -25.0248 -24.6472 -24.6472 -24.6457 -24.6457 -24.6382 -24.6382 -24.6371 -24.6371 -24.6206 -24.6206 -24.6143 -24.6143 -24.6132 -24.6132 -24.6048 -24.6048 -12.1266 -12.1265 -12.1127 -12.1126 -12.0768 -12.0767 -12.0643 -12.0643 -11.7619 -11.7615 -11.7603 -11.7598 -11.7542 -11.7535 -11.7527 -11.7522 -8.8599 -8.8587 -8.8482 -8.8479 -8.8399 -8.8348 -8.8285 -8.8248 -8.6373 -8.6315 -8.6293 -8.6252 -8.6171 -8.6123 -8.6048 -8.5992 -8.5366 -8.5285 -8.5136 -8.5028 -8.4843 -8.4706 -8.4550 -8.4511 -8.3810 -8.3592 -8.3525 -8.3425 -8.3364 -8.3185 -8.3051 -8.2988 -8.2234 -8.2131 -8.2063 -8.1959 -8.1810 -8.1731 -8.1669 -8.1657 -8.1590 -8.1507 -8.1343 -8.1230 -8.0911 -8.0880 -8.0812 -8.0704 -8.0561 -8.0446 -8.0427 -8.0327 -8.0068 -8.0034 -7.9874 -7.9853 -7.9794 -7.9732 -7.9686 -7.9629 -7.9538 -7.9520 -7.9466 -7.9411 -7.9303 -7.9266 -7.9223 -7.9210 -7.9073 -7.9064 -7.8943 -7.8936 0.9370 0.9371 0.9486 0.9487 0.9757 0.9758 0.9841 0.9842 1.9420 1.9427 2.0034 2.0042 2.1383 2.1389 2.1676 2.1698 2.1721 2.1745 2.1762 2.1769 2.2001 2.2048 2.2174 2.2193 2.5579 2.5589 2.5601 2.5603 2.6448 2.6457 2.7064 2.7069 2.7571 2.7586 2.7720 2.7756 2.8062 2.8100 2.8255 2.8266 2.8515 2.8568 2.8612 2.8640 2.8898 2.8902 2.8942 2.8943 4.6913 4.6916 4.8889 4.8894 5.0482 5.0488 5.0812 5.0817 6.0490 6.0501 6.0910 6.0923 6.1316 6.1326 6.1391 6.1400 6.2236 6.2252 6.2375 6.2403 6.2511 6.2515 6.2575 6.2585 6.5207 6.5261 6.5338 6.5389 6.5589 6.5623 6.5670 6.5700 6.5941 6.5981 6.6054 6.6100 6.6240 6.6285 6.6340 6.6370 7.7225 7.7234 7.8204 7.8213 8.0233 8.0240 8.2525 8.2534 8.7082 8.7126 8.7541 8.7597 8.8277 8.8301 8.9690 8.9692 9.1971 9.1983 9.3930 9.3952 9.5371 9.5391 9.6511 9.6526 10.2937 10.2941 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 0.8660 0.8132 0.7111 0.6291 0.2811 0.2325 0.1763 0.1472 0.0285 0.0213 0.0126 0.0090 0.0032 0.0023 0.0016 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 18829 PWs) bands (ev): -25.0332 -25.0332 -25.0302 -25.0302 -25.0281 -25.0281 -25.0255 -25.0255 -24.6519 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2.1764 2.1842 2.1914 2.1995 2.5310 2.5370 2.5407 2.5460 2.6103 2.6110 2.6134 2.6142 2.6654 2.6708 2.6747 2.6775 2.7030 2.7039 2.7414 2.7425 2.7580 2.7591 2.8191 2.8197 2.8414 2.8439 2.8580 2.8596 4.8489 4.8489 4.9851 4.9878 5.0791 5.0928 5.0949 5.1064 6.0750 6.0770 6.1113 6.1130 6.1238 6.1251 6.1444 6.1459 6.2239 6.2241 6.2355 6.2369 6.2389 6.2408 6.2539 6.2546 6.5337 6.5346 6.5487 6.5581 6.5618 6.5656 6.5786 6.5820 6.5979 6.6030 6.6180 6.6196 6.6360 6.6397 6.6421 6.6433 7.7534 7.7554 7.7723 7.7746 7.8520 7.8523 8.0306 8.0310 8.7911 8.8056 8.8175 8.8324 9.2267 9.2279 9.2662 9.2671 9.3798 9.3813 9.6348 9.6364 9.7482 9.7490 9.7924 9.7940 10.2829 10.2844 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 0.7133 0.6988 0.4524 0.2919 0.2398 0.1923 0.0840 0.0666 0.0217 0.0150 0.0050 0.0045 0.0013 0.0010 0.0009 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1431 ( 18848 PWs) bands (ev): -25.0327 -25.0327 -25.0313 -25.0313 -25.0271 -25.0271 -25.0260 -25.0260 -24.6495 -24.6495 -24.6489 -24.6489 -24.6387 -24.6387 -24.6383 -24.6383 -24.6188 -24.6188 -24.6162 -24.6162 -24.6109 -24.6109 -24.6076 -24.6076 -12.1549 -12.1549 -12.1494 -12.1494 -12.1362 -12.1361 -12.1321 -12.1320 -11.7033 -11.7028 -11.7024 -11.7018 -11.6933 -11.6927 -11.6923 -11.6918 -8.8572 -8.8560 -8.8475 -8.8453 -8.8386 -8.8375 -8.8317 -8.8313 -8.6608 -8.6579 -8.6495 -8.6481 -8.6328 -8.6296 -8.6242 -8.6213 -8.5021 -8.4951 -8.4902 -8.4806 -8.4758 -8.4662 -8.4593 -8.4568 -8.3608 -8.3506 -8.3484 -8.3336 -8.3320 -8.3253 -8.2966 -8.2947 -8.2410 -8.2320 -8.2266 -8.2197 -8.1871 -8.1775 -8.1720 -8.1705 -8.1343 -8.1324 -8.1158 -8.1072 -8.1029 -8.0965 -8.0830 -8.0719 -8.0515 -8.0370 -8.0324 -8.0212 -8.0083 -8.0057 -8.0019 -7.9967 -7.9777 -7.9750 -7.9720 -7.9711 -7.9664 -7.9603 -7.9593 -7.9568 -7.9443 -7.9435 -7.9315 -7.9304 -7.9094 -7.9089 -7.8951 -7.8948 1.1030 1.1031 1.1084 1.1086 1.1204 1.1204 1.1237 1.1238 2.0275 2.0297 2.0498 2.0527 2.0932 2.0961 2.1140 2.1162 2.1478 2.1490 2.1621 2.1648 2.1733 2.1745 2.1917 2.1947 2.5495 2.5536 2.5585 2.5612 2.6004 2.6021 2.6045 2.6060 2.6607 2.6630 2.6722 2.6746 2.6916 2.6943 2.7187 2.7203 2.7874 2.7884 2.8169 2.8184 2.8451 2.8459 2.8561 2.8568 4.8956 4.8957 4.9774 4.9791 5.0571 5.0604 5.0867 5.0885 6.0865 6.0886 6.1112 6.1130 6.1188 6.1206 6.1354 6.1369 6.2253 6.2257 6.2322 6.2332 6.2402 6.2410 6.2492 6.2494 6.5377 6.5394 6.5470 6.5510 6.5646 6.5665 6.5743 6.5771 6.6034 6.6066 6.6175 6.6200 6.6290 6.6324 6.6354 6.6380 7.7631 7.7638 7.8238 7.8247 7.8801 7.8804 7.9932 7.9934 8.8535 8.8595 8.8902 8.8961 9.1028 9.1038 9.1641 9.1646 9.4713 9.4721 9.5917 9.5933 9.7427 9.7442 9.7858 9.7871 10.3145 10.3165 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 0.6496 0.6200 0.4827 0.4111 0.2042 0.1820 0.1115 0.0926 0.0146 0.0115 0.0052 0.0044 0.0022 0.0018 0.0014 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 18888 PWs) bands (ev): -25.0363 -25.0363 -25.0299 -25.0299 -25.0299 -25.0299 -25.0240 -25.0240 -24.6512 -24.6512 -24.6492 -24.6492 -24.6300 -24.6300 -24.6296 -24.6296 -24.6273 -24.6273 -24.6258 -24.6258 -24.6103 -24.6103 -24.6025 -24.6025 -12.1529 -12.1528 -12.1410 -12.1409 -12.0640 -12.0640 -12.0540 -12.0540 -11.7963 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5.0150 5.0544 5.0546 5.0866 5.0871 6.0455 6.0462 6.1202 6.1202 6.1232 6.1244 6.1399 6.1405 6.1966 6.1977 6.2398 6.2405 6.2445 6.2446 6.2523 6.2529 6.5206 6.5244 6.5311 6.5323 6.5599 6.5607 6.5685 6.5699 6.5921 6.5932 6.5992 6.6030 6.6282 6.6346 6.6359 6.6446 7.6819 7.6819 7.7555 7.7557 8.0210 8.0211 8.5804 8.5809 8.6599 8.6609 8.7848 8.7868 8.8763 8.8778 9.1062 9.1091 9.1935 9.1942 9.5785 9.5796 9.6157 9.6176 9.7870 9.7886 10.1545 10.1570 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 0.8664 0.8309 0.7506 0.7329 0.2664 0.2540 0.1611 0.1481 0.0329 0.0304 0.0198 0.0150 0.0024 0.0015 0.0014 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1431 ( 18844 PWs) bands (ev): -25.0354 -25.0354 -25.0330 -25.0330 -25.0268 -25.0268 -25.0247 -25.0247 -24.6484 -24.6484 -24.6471 -24.6471 -24.6389 -24.6389 -24.6380 -24.6380 -24.6202 -24.6202 -24.6148 -24.6148 -24.6128 -24.6128 -24.6057 -24.6057 -12.1502 -12.1500 -12.1442 -12.1441 -12.0612 -12.0612 -12.0563 -12.0563 -11.7960 -11.7960 -11.7954 -11.7954 -11.6992 -11.6991 -11.6986 -11.6985 -8.8570 -8.8543 -8.8441 -8.8434 -8.8368 -8.8320 -8.8290 -8.8254 -8.6561 -8.6474 -8.6422 -8.6417 -8.6274 -8.6233 -8.6164 -8.6136 -8.5161 -8.5107 -8.5001 -8.4947 -8.4730 -8.4669 -8.4492 -8.4470 -8.3685 -8.3508 -8.3422 -8.3381 -8.3285 -8.3095 -8.3051 -8.2978 -8.2309 -8.2223 -8.2128 -8.1959 -8.1845 -8.1778 -8.1660 -8.1625 -8.1519 -8.1428 -8.1215 -8.1154 -8.0869 -8.0840 -8.0715 -8.0666 -8.0557 -8.0551 -8.0242 -8.0211 -8.0116 -8.0078 -7.9962 -7.9934 -7.9807 -7.9793 -7.9711 -7.9669 -7.9604 -7.9570 -7.9499 -7.9464 -7.9443 -7.9391 -7.9313 -7.9311 -7.9109 -7.9100 -7.9013 -7.8999 0.8800 0.8800 0.8825 0.8825 1.1133 1.1133 1.1143 1.1143 1.9753 1.9764 2.0209 2.0221 2.1229 2.1238 2.1360 2.1364 2.1424 2.1439 2.1470 2.1485 2.1932 2.1952 2.2079 2.2090 2.5686 2.5700 2.5758 2.5767 2.6093 2.6105 2.6260 2.6264 2.7306 2.7316 2.7479 2.7490 2.7798 2.7809 2.7898 2.7907 2.8510 2.8517 2.8654 2.8660 2.9428 2.9430 2.9436 2.9437 4.7752 4.7757 4.9340 4.9347 5.0541 5.0543 5.0887 5.0888 6.0609 6.0620 6.0971 6.0983 6.1278 6.1292 6.1374 6.1384 6.2052 6.2067 6.2257 6.2271 6.2462 6.2468 6.2506 6.2516 6.5248 6.5278 6.5322 6.5336 6.5580 6.5594 6.5660 6.5675 6.5933 6.5956 6.6030 6.6068 6.6267 6.6295 6.6322 6.6369 7.6895 7.6897 7.7340 7.7342 8.1951 8.1957 8.4692 8.4701 8.6868 8.6881 8.7687 8.7700 8.8485 8.8493 9.0358 9.0376 9.2792 9.2798 9.4719 9.4729 9.6667 9.6681 9.7599 9.7613 10.2228 10.2250 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 0.8266 0.7933 0.7346 0.7146 0.2934 0.2726 0.1880 0.1718 0.0302 0.0256 0.0150 0.0114 0.0027 0.0022 0.0018 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 18834 PWs) bands (ev): -25.0314 -25.0314 -25.0289 -25.0289 -25.0273 -25.0273 -25.0250 -25.0250 -24.6528 -24.6528 -24.6520 -24.6520 -24.6307 -24.6307 -24.6302 -24.6302 -24.6282 -24.6282 -24.6272 -24.6272 -24.6079 -24.6079 -24.6049 -24.6049 -12.1503 -12.1502 -12.1460 -12.1459 -12.1048 -12.1048 -12.1021 -12.1020 -11.7493 -11.7492 -11.7481 -11.7480 -11.6948 -11.6947 -11.6944 -11.6943 -8.8541 -8.8481 -8.8443 -8.8386 -8.8335 -8.8302 -8.8258 -8.8235 -8.6791 -8.6708 -8.6658 -8.6572 -8.6469 -8.6385 -8.6311 -8.6282 -8.4859 -8.4780 -8.4729 -8.4680 -8.4529 -8.4492 -8.4422 -8.4331 -8.3502 -8.3425 -8.3378 -8.3318 -8.3183 -8.3044 -8.2823 -8.2789 -8.2419 -8.2339 -8.2309 -8.2137 -8.2009 -8.1815 -8.1794 -8.1679 -8.1309 -8.1214 -8.1055 -8.0975 -8.0895 -8.0830 -8.0740 -8.0720 -8.0450 -8.0429 -8.0393 -8.0280 -8.0192 -8.0117 -8.0072 -7.9996 -7.9941 -7.9896 -7.9877 -7.9823 -7.9795 -7.9776 -7.9743 -7.9693 -7.9507 -7.9484 -7.9458 -7.9438 -7.8939 -7.8938 -7.8910 -7.8904 0.9610 0.9611 0.9642 0.9642 1.1136 1.1136 1.1150 1.1151 2.0415 2.0426 2.0488 2.0516 2.0691 2.0721 2.1044 2.1078 2.1105 2.1136 2.1483 2.1502 2.1581 2.1630 2.1799 2.1806 2.5672 2.5681 2.5854 2.5862 2.6248 2.6256 2.6925 2.6935 2.7076 2.7113 2.7273 2.7279 2.7632 2.7655 2.8170 2.8205 2.8268 2.8303 2.8422 2.8474 2.8568 2.8601 2.8777 2.8800 4.8860 4.8865 4.9949 4.9960 5.0873 5.0921 5.1047 5.1086 6.0738 6.0744 6.1028 6.1032 6.1174 6.1185 6.1364 6.1381 6.1874 6.1898 6.2138 6.2148 6.2307 6.2311 6.2442 6.2452 6.5296 6.5325 6.5394 6.5436 6.5554 6.5579 6.5615 6.5681 6.5949 6.5981 6.6006 6.6105 6.6174 6.6223 6.6260 6.6318 7.8172 7.8177 7.8651 7.8660 8.0523 8.0527 8.2407 8.2413 8.7955 8.7967 8.9268 8.9282 9.2688 9.2700 9.3062 9.3067 9.3418 9.3442 9.6900 9.6906 9.7629 9.7640 9.8007 9.8021 10.1037 10.1078 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 0.7702 0.7304 0.6209 0.5459 0.3353 0.2958 0.2433 0.1656 0.0270 0.0214 0.0179 0.0087 0.0052 0.0037 0.0028 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1431 ( 18845 PWs) bands (ev): -25.0310 -25.0310 -25.0298 -25.0298 -25.0264 -25.0264 -25.0254 -25.0254 -24.6501 -24.6501 -24.6496 -24.6496 -24.6399 -24.6399 -24.6396 -24.6396 -24.6189 -24.6189 -24.6168 -24.6168 -24.6108 -24.6108 -24.6080 -24.6080 -12.1493 -12.1492 -12.1471 -12.1470 -12.1041 -12.1041 -12.1027 -12.1026 -11.7491 -11.7490 -11.7482 -11.7481 -11.6948 -11.6947 -11.6944 -11.6943 -8.8505 -8.8468 -8.8421 -8.8388 -8.8344 -8.8324 -8.8271 -8.8252 -8.6747 -8.6698 -8.6621 -8.6577 -8.6478 -8.6417 -8.6341 -8.6312 -8.4829 -8.4785 -8.4701 -8.4686 -8.4538 -8.4509 -8.4403 -8.4360 -8.3479 -8.3419 -8.3308 -8.3217 -8.3192 -8.3120 -8.2973 -8.2945 -8.2413 -8.2354 -8.2296 -8.2224 -8.1890 -8.1820 -8.1783 -8.1730 -8.1221 -8.1189 -8.1041 -8.1000 -8.0926 -8.0898 -8.0779 -8.0712 -8.0471 -8.0404 -8.0344 -8.0277 -8.0183 -8.0144 -8.0081 -8.0055 -7.9847 -7.9809 -7.9773 -7.9757 -7.9701 -7.9658 -7.9631 -7.9595 -7.9493 -7.9477 -7.9373 -7.9357 -7.9157 -7.9146 -7.9053 -7.9045 0.9617 0.9618 0.9635 0.9636 1.1139 1.1139 1.1148 1.1148 2.0442 2.0453 2.0482 2.0501 2.0764 2.0787 2.0946 2.0970 2.1170 2.1186 2.1375 2.1382 2.1677 2.1700 2.1783 2.1793 2.5705 2.5713 2.5789 2.5797 2.6437 2.6445 2.6784 2.6792 2.7085 2.7110 2.7200 2.7218 2.7783 2.7792 2.8028 2.8032 2.8323 2.8329 2.8387 2.8414 2.8671 2.8681 2.8756 2.8770 4.9283 4.9289 4.9984 4.9998 5.0588 5.0607 5.0883 5.0892 6.0832 6.0846 6.1025 6.1070 6.1109 6.1143 6.1278 6.1287 6.1966 6.1980 6.2136 6.2180 6.2212 6.2254 6.2357 6.2362 6.5319 6.5350 6.5383 6.5415 6.5542 6.5583 6.5595 6.5638 6.5976 6.5994 6.6034 6.6097 6.6178 6.6212 6.6240 6.6265 7.8322 7.8325 7.8565 7.8571 8.1246 8.1251 8.2151 8.2155 8.8556 8.8564 8.9799 8.9816 9.0948 9.0964 9.2144 9.2160 9.5085 9.5087 9.6538 9.6542 9.7531 9.7543 9.7964 9.7979 10.1091 10.1114 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 0.7395 0.6923 0.6396 0.5824 0.3550 0.2898 0.2711 0.2137 0.0221 0.0195 0.0145 0.0092 0.0051 0.0040 0.0032 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 18792 PWs) bands (ev): -25.0279 -25.0279 -25.0263 -25.0263 -25.0263 -25.0263 -25.0248 -25.0248 -24.6541 -24.6541 -24.6538 -24.6538 -24.6317 -24.6317 -24.6314 -24.6314 -24.6292 -24.6292 -24.6286 -24.6286 -24.6070 -24.6070 -24.6058 -24.6058 -12.1126 -12.1126 -12.1118 -12.1117 -12.0808 -12.0807 -12.0787 -12.0787 -11.7831 -11.7831 -11.7803 -11.7803 -11.7435 -11.7435 -11.7416 -11.7416 -8.8438 -8.8380 -8.8378 -8.8365 -8.8224 -8.8193 -8.8177 -8.8148 -8.6956 -8.6902 -8.6871 -8.6847 -8.6554 -8.6489 -8.6475 -8.6435 -8.4399 -8.4397 -8.4304 -8.4257 -8.4187 -8.4148 -8.4136 -8.4008 -8.3326 -8.3227 -8.3204 -8.3174 -8.3019 -8.3006 -8.2882 -8.2795 -8.2352 -8.2344 -8.2288 -8.2077 -8.2034 -8.2020 -8.1913 -8.1834 -8.1059 -8.0998 -8.0959 -8.0929 -8.0896 -8.0859 -8.0781 -8.0765 -8.0557 -8.0526 -8.0432 -8.0390 -8.0255 -8.0238 -8.0188 -8.0146 -8.0086 -8.0041 -7.9988 -7.9923 -7.9892 -7.9836 -7.9785 -7.9742 -7.9484 -7.9464 -7.9411 -7.9409 -7.9044 -7.9043 -7.9028 -7.9017 0.8814 0.8814 0.8841 0.8841 0.9616 0.9616 0.9640 0.9641 2.0065 2.0068 2.0159 2.0161 2.0538 2.0545 2.0557 2.0558 2.1284 2.1285 2.1595 2.1596 2.1715 2.1733 2.1741 2.1753 2.6102 2.6114 2.6415 2.6422 2.6896 2.6901 2.7092 2.7092 2.7992 2.7997 2.8478 2.8487 2.8581 2.8593 2.8639 2.8646 2.8679 2.8689 2.9002 2.9006 2.9434 2.9436 2.9498 2.9506 4.9493 4.9499 4.9897 4.9898 5.1006 5.1007 5.1102 5.1107 6.0613 6.0633 6.0737 6.0742 6.1115 6.1121 6.1216 6.1240 6.1623 6.1636 6.1759 6.1763 6.2226 6.2232 6.2297 6.2306 6.4939 6.4943 6.5096 6.5178 6.5479 6.5517 6.5577 6.5614 6.5833 6.5834 6.5895 6.5956 6.6150 6.6203 6.6238 6.6251 8.0396 8.0398 8.2355 8.2355 8.2812 8.2818 8.6404 8.6419 8.6729 8.6730 9.0091 9.0096 9.2595 9.2607 9.2655 9.2658 9.3013 9.3034 9.5857 9.5862 9.8062 9.8062 9.8228 9.8229 10.0235 10.0291 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 0.9788 0.9782 0.9358 0.8890 0.4673 0.3987 0.2981 0.2454 0.0610 0.0604 0.0394 0.0255 0.0062 0.0042 0.0033 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1431 ( 18833 PWs) bands (ev): -25.0277 -25.0277 -25.0271 -25.0271 -25.0255 -25.0255 -25.0250 -25.0250 -24.6511 -24.6511 -24.6509 -24.6509 -24.6419 -24.6419 -24.6418 -24.6418 -24.6188 -24.6188 -24.6179 -24.6179 -24.6101 -24.6101 -24.6091 -24.6091 -12.1125 -12.1125 -12.1119 -12.1119 -12.0802 -12.0802 -12.0792 -12.0792 -11.7824 -11.7824 -11.7810 -11.7810 -11.7431 -11.7431 -11.7420 -11.7420 -8.8399 -8.8362 -8.8345 -8.8322 -8.8270 -8.8239 -8.8201 -8.8181 -8.6902 -8.6874 -8.6802 -8.6757 -8.6647 -8.6587 -8.6495 -8.6477 -8.4388 -8.4384 -8.4303 -8.4278 -8.4182 -8.4157 -8.4091 -8.4031 -8.3317 -8.3287 -8.3098 -8.3086 -8.3051 -8.2936 -8.2923 -8.2814 -8.2468 -8.2418 -8.2306 -8.2238 -8.2033 -8.2014 -8.1901 -8.1862 -8.1004 -8.0972 -8.0928 -8.0906 -8.0883 -8.0824 -8.0786 -8.0741 -8.0550 -8.0501 -8.0464 -8.0433 -8.0379 -8.0335 -8.0309 -8.0284 -7.9902 -7.9851 -7.9795 -7.9767 -7.9694 -7.9655 -7.9622 -7.9593 -7.9553 -7.9511 -7.9440 -7.9427 -7.9239 -7.9209 -7.9192 -7.9170 0.8821 0.8821 0.8834 0.8834 0.9621 0.9621 0.9635 0.9636 2.0164 2.0166 2.0249 2.0251 2.0395 2.0405 2.0447 2.0458 2.1379 2.1381 2.1527 2.1529 2.1724 2.1738 2.1740 2.1751 2.6276 2.6291 2.6504 2.6525 2.6756 2.6772 2.6936 2.6942 2.8104 2.8113 2.8327 2.8340 2.8643 2.8656 2.8658 2.8666 2.8743 2.8750 2.8920 2.8921 2.9454 2.9455 2.9486 2.9491 4.9839 4.9846 5.0157 5.0163 5.0648 5.0654 5.0823 5.0829 6.0681 6.0732 6.0766 6.0847 6.0989 6.1024 6.1128 6.1135 6.1702 6.1773 6.1783 6.1893 6.2063 6.2115 6.2169 6.2185 6.5131 6.5157 6.5215 6.5315 6.5427 6.5466 6.5508 6.5540 6.5847 6.5874 6.5913 6.5987 6.6036 6.6077 6.6147 6.6152 8.0877 8.0880 8.1852 8.1855 8.3608 8.3614 8.5426 8.5428 8.7728 8.7741 9.0415 9.0422 9.0610 9.0617 9.2418 9.2437 9.5457 9.5464 9.6745 9.6754 9.7711 9.7711 9.8234 9.8246 9.9623 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9184 0.9029 0.8588 0.7449 0.5616 0.4912 0.4139 0.3578 0.0553 0.0459 0.0348 0.0205 0.0143 0.0106 0.0064 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.5461 ev ! total energy = -1209.80855401 Ry Harris-Foulkes estimate = -1209.80855401 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -419.64172827 Ry hartree contribution = 305.72203494 Ry xc contribution = -317.81026563 Ry ewald contribution = -778.07376867 Ry smearing contrib. (-TS) = -0.00482639 Ry convergence has been achieved in 18 iterations Writing output data file K3FeO2.save init_run : 16.73s CPU 11.97s WALL ( 1 calls) electrons : 659.95s CPU 491.63s WALL ( 1 calls) Called by init_run: wfcinit : 13.86s CPU 10.11s WALL ( 1 calls) potinit : 0.32s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 499.29s CPU 404.62s WALL ( 18 calls) sum_band : 138.89s CPU 73.40s WALL ( 18 calls) v_of_rho : 0.67s CPU 0.35s WALL ( 19 calls) v_h : 0.05s CPU 0.02s WALL ( 19 calls) v_xc : 0.62s CPU 0.33s WALL ( 19 calls) newd : 20.72s CPU 12.82s WALL ( 19 calls) mix_rho : 0.54s CPU 0.30s WALL ( 18 calls) Called by c_bands: init_us_2 : 3.26s CPU 1.71s WALL ( 444 calls) cegterg : 457.74s CPU 383.02s WALL ( 216 calls) Called by sum_band: sum_band:bec : 15.90s CPU 8.07s WALL ( 216 calls) addusdens : 12.31s CPU 8.17s WALL ( 18 calls) Called by *egterg: h_psi : 268.60s CPU 194.91s WALL ( 986 calls) s_psi : 40.38s CPU 40.26s WALL ( 986 calls) g_psi : 0.56s CPU 0.64s WALL ( 758 calls) cdiaghg : 84.74s CPU 85.94s WALL ( 974 calls) cegterg:over : 23.59s CPU 23.59s WALL ( 758 calls) cegterg:upda : 19.36s CPU 19.56s WALL ( 758 calls) cegterg:last : 8.08s CPU 8.13s WALL ( 216 calls) cdiaghg:chol : 5.68s CPU 5.76s WALL ( 974 calls) cdiaghg:inve : 4.24s CPU 4.33s WALL ( 974 calls) cdiaghg:para : 8.30s CPU 8.45s WALL ( 1948 calls) Called by h_psi: h_psi:vloc : 198.26s CPU 124.84s WALL ( 986 calls) h_psi:vnl : 68.67s CPU 68.69s WALL ( 986 calls) add_vuspsi : 34.69s CPU 34.80s WALL ( 986 calls) General routines calbec : 71.57s CPU 53.01s WALL ( 1202 calls) fft : 1.49s CPU 0.77s WALL ( 573 calls) ffts : 0.27s CPU 0.13s WALL ( 148 calls) fftw : 243.01s CPU 143.83s WALL ( 580856 calls) interpolate : 0.60s CPU 0.30s WALL ( 148 calls) Parallel routines fft_scatter : 88.68s CPU 61.70s WALL ( 581577 calls) PWSCF : 11m26.00s CPU 8m41.83s WALL This run was terminated on: 0:42:42 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=