Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 0:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 21 6 2181 939 134 Max 38 22 7 2188 966 146 Sum 2689 1553 433 157159 68511 10219 bravais-lattice index = 14 lattice parameter (alat) = 9.4003 a.u. unit-cell volume = 1574.1084 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.400253 celldm(2)= 1.172001 celldm(3)= 1.616919 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 1.172001 0.000000 ) a(3) = ( 0.000000 0.000000 1.616919 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.853242 -0.000000 ) b(3) = ( 0.000000 0.000000 0.618460 ) 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ca 10.00 40.07800 Ca( 1.00) C 4.00 12.01070 C( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5860003 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8084593 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5860003 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8084593 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5860003 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8084593 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5860003 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8084593 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2061534), wk = 0.0333333 k( 3) = ( 0.0000000 0.2133105 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2133105 0.2061534), wk = 0.0666667 k( 5) = ( 0.0000000 -0.4266209 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.4266209 0.2061534), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.2061534), wk = 0.0666667 k( 9) = ( 0.2000000 0.2133105 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2133105 0.2061534), wk = 0.1333333 k( 11) = ( 0.2000000 -0.4266209 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.4266209 0.2061534), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.2061534), wk = 0.0666667 k( 15) = ( 0.4000000 0.2133105 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2133105 0.2061534), wk = 0.1333333 k( 17) = ( 0.4000000 -0.4266209 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.4266209 0.2061534), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 157159 G-vectors FFT dimensions: ( 60, 64, 90) Smooth grid: 68511 G-vectors FFT dimensions: ( 45, 50, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 256, 154) NL pseudopotentials 0.70 Mb ( 128, 360) Each V/rho on FFT grid 0.12 Mb ( 7680) Each G-vector array 0.02 Mb ( 2188) G-vector shells 0.01 Mb ( 1082) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.41 Mb ( 256, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.69 Mb ( 360, 2, 154) Arrays for rho mixing 0.94 Mb ( 7680, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 127.98041, renormalised to 128.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 53.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.3 total cpu time spent up to now is 24.7 secs total energy = -738.54060924 Ry Harris-Foulkes estimate = -741.10574029 Ry estimated scf accuracy < 3.63185545 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-03, avg # of iterations = 5.8 total cpu time spent up to now is 42.9 secs total energy = -739.49686289 Ry Harris-Foulkes estimate = -741.49775897 Ry estimated scf accuracy < 4.23786457 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-03, avg # of iterations = 1.6 total cpu time spent up to now is 50.4 secs total energy = -739.50697932 Ry Harris-Foulkes estimate = -739.85991101 Ry estimated scf accuracy < 0.60500507 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-04, avg # of iterations = 5.1 total cpu time spent up to now is 68.6 secs total energy = -740.33038628 Ry Harris-Foulkes estimate = -740.70440712 Ry estimated scf accuracy < 1.21360273 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-04, avg # of iterations = 1.0 total cpu time spent up to now is 75.7 secs total energy = -740.27230503 Ry Harris-Foulkes estimate = -740.36738605 Ry estimated scf accuracy < 0.46545681 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-04, avg # of iterations = 3.0 total cpu time spent up to now is 86.6 secs total energy = -740.35770979 Ry Harris-Foulkes estimate = -740.35807544 Ry estimated scf accuracy < 0.04975767 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.89E-05, avg # of iterations = 12.4 total cpu time spent up to now is 105.8 secs total energy = -740.35202998 Ry Harris-Foulkes estimate = -740.36276321 Ry estimated scf accuracy < 0.04434327 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-05, avg # of iterations = 2.6 total cpu time spent up to now is 114.1 secs total energy = -740.34644328 Ry Harris-Foulkes estimate = -740.35395322 Ry estimated scf accuracy < 0.01990405 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-05, avg # of iterations = 8.3 total cpu time spent up to now is 134.3 secs total energy = -740.35242921 Ry Harris-Foulkes estimate = -740.35276341 Ry estimated scf accuracy < 0.00066284 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.18E-07, avg # of iterations = 6.0 total cpu time spent up to now is 149.9 secs total energy = -740.35257255 Ry Harris-Foulkes estimate = -740.35264268 Ry estimated scf accuracy < 0.00021052 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-07, avg # of iterations = 2.4 total cpu time spent up to now is 158.1 secs total energy = -740.35254668 Ry Harris-Foulkes estimate = -740.35258675 Ry estimated scf accuracy < 0.00007333 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-08, avg # of iterations = 4.8 total cpu time spent up to now is 174.6 secs total energy = -740.35257396 Ry Harris-Foulkes estimate = -740.35260653 Ry estimated scf accuracy < 0.00008204 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-08, avg # of iterations = 2.0 total cpu time spent up to now is 182.5 secs total energy = -740.35257497 Ry Harris-Foulkes estimate = -740.35257991 Ry estimated scf accuracy < 0.00001521 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 3.7 total cpu time spent up to now is 196.0 secs total energy = -740.35258329 Ry Harris-Foulkes estimate = -740.35258319 Ry estimated scf accuracy < 0.00000085 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-10, avg # of iterations = 2.9 total cpu time spent up to now is 205.2 secs total energy = -740.35258273 Ry Harris-Foulkes estimate = -740.35258340 Ry estimated scf accuracy < 0.00000143 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-10, avg # of iterations = 3.8 total cpu time spent up to now is 216.2 secs total energy = -740.35258294 Ry Harris-Foulkes estimate = -740.35258295 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-11, avg # of iterations = 4.9 total cpu time spent up to now is 232.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8533 PWs) bands (ev): -32.9772 -32.9772 -32.9694 -32.9694 -32.9678 -32.9678 -32.9633 -32.9633 -16.9937 -16.9937 -16.9224 -16.9224 -16.7281 -16.7281 -16.5827 -16.5827 -14.5293 -14.5293 -14.3261 -14.3261 -14.2698 -14.2698 -14.2516 -14.2516 -14.2390 -14.2390 -14.0985 -14.0985 -14.0358 -14.0358 -13.9343 -13.9343 -13.8934 -13.8934 -13.8797 -13.8797 -13.7960 -13.7960 -13.7947 -13.7947 -13.2932 -13.2932 -13.1936 -13.1936 -13.1678 -13.1678 -13.0083 -13.0083 -12.9389 -12.9389 -12.9332 -12.9332 -12.9086 -12.9086 -12.7679 -12.7679 -2.6069 -2.6069 -2.3300 -2.3300 -1.9857 -1.9857 -1.9357 -1.9357 -1.5641 -1.5641 -1.5500 -1.5500 -0.6322 -0.6322 -0.5699 -0.5699 -0.4160 -0.4160 -0.3733 -0.3733 -0.2151 -0.2151 -0.2072 -0.2072 -0.0452 -0.0452 0.0030 0.0030 0.6289 0.6289 0.7727 0.7727 2.5741 2.5741 2.8642 2.8642 3.0367 3.0367 3.1532 3.1532 3.2153 3.2153 3.3472 3.3472 3.4551 3.4551 3.4892 3.4892 3.8051 3.8051 3.8304 3.8304 3.9032 3.9032 4.0485 4.0485 4.0609 4.0609 4.4036 4.4036 4.4714 4.4714 4.5608 4.5608 4.7262 4.7262 5.3534 5.3534 5.5920 5.5920 5.7454 5.7454 9.6119 9.6119 9.8222 9.8222 10.3242 10.3242 10.5756 10.5756 11.7822 11.7822 12.0689 12.0689 12.1279 12.1279 12.1469 12.1469 12.4830 12.4831 12.5443 12.5443 12.6522 12.6522 12.6957 12.6958 12.7467 12.7760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2062 ( 8569 PWs) bands (ev): -32.9759 -32.9759 -32.9725 -32.9725 -32.9655 -32.9655 -32.9638 -32.9638 -16.9765 -16.9765 -16.9408 -16.9408 -16.6939 -16.6939 -16.6213 -16.6213 -14.4809 -14.4809 -14.3666 -14.3666 -14.3178 -14.3178 -14.2942 -14.2942 -14.1447 -14.1447 -14.0956 -14.0956 -13.9792 -13.9792 -13.9661 -13.9661 -13.9107 -13.9107 -13.8842 -13.8842 -13.8146 -13.8146 -13.7947 -13.7947 -13.2729 -13.2729 -13.2050 -13.2050 -13.1165 -13.1165 -13.0221 -13.0221 -12.9695 -12.9695 -12.9462 -12.9462 -12.8750 -12.8750 -12.8009 -12.8009 -2.4581 -2.4581 -2.2321 -2.2321 -2.1477 -2.1477 -2.0301 -2.0301 -1.5765 -1.5765 -1.5650 -1.5650 -0.6010 -0.6010 -0.4624 -0.4624 -0.4574 -0.4574 -0.3348 -0.3348 -0.2920 -0.2920 -0.1865 -0.1865 -0.1207 -0.1207 -0.0477 -0.0477 0.6648 0.6648 0.7362 0.7362 2.8721 2.8721 3.0170 3.0170 3.0689 3.0689 3.1275 3.1275 3.2539 3.2539 3.3148 3.3148 3.3677 3.3677 3.3759 3.3759 3.6365 3.6365 3.7889 3.7889 3.8779 3.8779 3.9660 3.9660 4.1600 4.1600 4.3594 4.3594 4.4958 4.4958 4.5452 4.5452 4.9489 4.9489 5.3591 5.3591 5.5481 5.5481 5.5557 5.5557 9.7969 9.7969 10.0241 10.0241 10.1459 10.1459 10.4028 10.4028 11.7851 11.7851 11.9059 11.9059 12.2409 12.2409 12.3333 12.3333 12.4475 12.4475 12.6286 12.6286 12.6661 12.6661 12.7763 12.7763 12.7914 12.7914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2133-0.0000 ( 8572 PWs) bands (ev): -32.9752 -32.9752 -32.9691 -32.9691 -32.9680 -32.9680 -32.9654 -32.9654 -16.9417 -16.9417 -16.8917 -16.8917 -16.7584 -16.7584 -16.6479 -16.6479 -14.4937 -14.4937 -14.3402 -14.3402 -14.2951 -14.2951 -14.2680 -14.2680 -14.2226 -14.2226 -14.0884 -14.0884 -14.0024 -14.0024 -13.9542 -13.9542 -13.8987 -13.8987 -13.8704 -13.8704 -13.8142 -13.8142 -13.7970 -13.7970 -13.2830 -13.2830 -13.2093 -13.2093 -13.1220 -13.1220 -13.0360 -13.0360 -12.9856 -12.9856 -12.9709 -12.9709 -12.8448 -12.8448 -12.7617 -12.7617 -2.5222 -2.5222 -2.2779 -2.2779 -1.9962 -1.9962 -1.9885 -1.9885 -1.3439 -1.3439 -1.2686 -1.2686 -0.5999 -0.5999 -0.5722 -0.5722 -0.3963 -0.3963 -0.3891 -0.3891 -0.2605 -0.2605 -0.2522 -0.2522 -0.0332 -0.0332 0.0033 0.0033 0.2623 0.2623 0.3335 0.3335 2.5852 2.5852 2.7438 2.7438 3.1598 3.1598 3.2085 3.2085 3.2251 3.2251 3.5033 3.5033 3.5481 3.5481 3.5772 3.5772 3.7029 3.7029 3.7334 3.7334 3.9849 3.9849 4.0585 4.0585 4.0975 4.0975 4.2404 4.2404 4.3981 4.3981 4.4526 4.4526 4.7961 4.7961 5.2121 5.2121 5.6648 5.6648 5.7444 5.7444 9.8911 9.8911 10.0048 10.0048 10.4842 10.4842 10.5405 10.5405 11.7028 11.7028 12.0866 12.0866 12.1444 12.1444 12.2201 12.2201 12.3274 12.3274 12.5028 12.5028 12.5498 12.5498 12.6351 12.6351 12.7442 12.7443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2133 0.2062 ( 8565 PWs) bands (ev): -32.9741 -32.9741 -32.9715 -32.9715 -32.9665 -32.9665 -32.9656 -32.9656 -16.9297 -16.9297 -16.9047 -16.9047 -16.7320 -16.7320 -16.6768 -16.6768 -14.4494 -14.4494 -14.3488 -14.3488 -14.3244 -14.3244 -14.3017 -14.3017 -14.1579 -14.1579 -14.0739 -14.0739 -14.0158 -14.0158 -13.9521 -13.9521 -13.9242 -13.9242 -13.8880 -13.8880 -13.8260 -13.8260 -13.8117 -13.8117 -13.2492 -13.2492 -13.1794 -13.1794 -13.1227 -13.1227 -13.0342 -13.0342 -12.9836 -12.9836 -12.9404 -12.9404 -12.8688 -12.8688 -12.8042 -12.8042 -2.3937 -2.3937 -2.1983 -2.1983 -2.1306 -2.1306 -2.0483 -2.0483 -1.3465 -1.3465 -1.3068 -1.3068 -0.5794 -0.5794 -0.5028 -0.5028 -0.4455 -0.4455 -0.3346 -0.3346 -0.3125 -0.3125 -0.2030 -0.2030 -0.1178 -0.1178 -0.0582 -0.0582 0.2743 0.2743 0.3118 0.3118 2.8731 2.8731 2.9421 2.9421 3.1707 3.1707 3.1941 3.1941 3.2721 3.2721 3.3315 3.3315 3.4049 3.4049 3.4229 3.4229 3.7075 3.7075 3.8566 3.8566 3.8841 3.8841 3.9888 3.9888 4.1188 4.1188 4.2919 4.2919 4.3581 4.3581 4.4313 4.4313 5.0015 5.0015 5.2849 5.2849 5.5372 5.5372 5.5725 5.5725 10.0581 10.0581 10.1436 10.1436 10.3640 10.3640 10.3990 10.3990 11.7246 11.7246 11.8700 11.8700 12.2583 12.2583 12.3509 12.3509 12.5010 12.5010 12.5540 12.5540 12.6407 12.6407 12.7513 12.7513 12.7890 12.7890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4266 0.0000 ( 8608 PWs) bands (ev): -32.9704 -32.9704 -32.9704 -32.9704 -32.9685 -32.9685 -32.9685 -32.9685 -16.8343 -16.8343 -16.8343 -16.8343 -16.7918 -16.7918 -16.7918 -16.7918 -14.4122 -14.4122 -14.4122 -14.4122 -14.2941 -14.2941 -14.2941 -14.2941 -14.1565 -14.1565 -14.1565 -14.1565 -13.9590 -13.9590 -13.9590 -13.9590 -13.8765 -13.8765 -13.8765 -13.8765 -13.8216 -13.8216 -13.8216 -13.8216 -13.2474 -13.2474 -13.2474 -13.2474 -13.0478 -13.0478 -13.0478 -13.0478 -13.0309 -13.0309 -13.0309 -13.0309 -12.7824 -12.7824 -12.7824 -12.7824 -2.3354 -2.3354 -2.3354 -2.3354 -2.0291 -2.0291 -2.0291 -2.0291 -0.6875 -0.6875 -0.6875 -0.6875 -0.6237 -0.6237 -0.6237 -0.6237 -0.4497 -0.4497 -0.4497 -0.4497 -0.3278 -0.3278 -0.3278 -0.3278 -0.3185 -0.3185 -0.3185 -0.3185 -0.0095 -0.0095 -0.0095 -0.0095 2.6287 2.6287 2.6287 2.6287 3.2335 3.2335 3.2335 3.2335 3.4696 3.4696 3.4696 3.4696 3.5765 3.5765 3.5765 3.5765 3.8643 3.8643 3.8643 3.8643 3.9002 3.9002 3.9002 3.9002 4.1917 4.1917 4.1917 4.1917 4.2444 4.2444 4.2444 4.2444 4.9829 4.9829 4.9829 4.9829 5.7272 5.7272 5.7272 5.7272 10.1903 10.1903 10.1903 10.1903 10.5359 10.5359 10.5359 10.5359 11.7804 11.7804 11.7804 11.7804 12.1571 12.1571 12.1571 12.1571 12.4294 12.4294 12.4294 12.4295 12.6567 12.6567 12.6567 12.6567 12.9086 12.9086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4266 0.2062 ( 8546 PWs) bands (ev): -32.9700 -32.9700 -32.9700 -32.9700 -32.9689 -32.9689 -32.9689 -32.9689 -16.8263 -16.8263 -16.8263 -16.8263 -16.8006 -16.8006 -16.8006 -16.8006 -14.3789 -14.3789 -14.3789 -14.3789 -14.3175 -14.3175 -14.3175 -14.3175 -14.1165 -14.1165 -14.1165 -14.1165 -14.0112 -14.0112 -14.0112 -14.0112 -13.8764 -13.8764 -13.8764 -13.8764 -13.8479 -13.8479 -13.8479 -13.8479 -13.1988 -13.1988 -13.1988 -13.1988 -13.0803 -13.0803 -13.0803 -13.0803 -12.9708 -12.9708 -12.9708 -12.9708 -12.8294 -12.8294 -12.8294 -12.8294 -2.2534 -2.2534 -2.2534 -2.2534 -2.0971 -2.0971 -2.0971 -2.0971 -0.6864 -0.6864 -0.6864 -0.6864 -0.6460 -0.6460 -0.6460 -0.6460 -0.4608 -0.4608 -0.4608 -0.4608 -0.3386 -0.3386 -0.3386 -0.3386 -0.2580 -0.2580 -0.2580 -0.2580 -0.0888 -0.0888 -0.0888 -0.0888 2.8833 2.8833 2.8833 2.8833 3.2432 3.2432 3.2432 3.2432 3.3751 3.3751 3.3751 3.3751 3.4128 3.4128 3.4128 3.4128 3.9294 3.9294 3.9294 3.9294 3.9531 3.9531 3.9531 3.9531 4.0971 4.0971 4.0971 4.0971 4.2395 4.2395 4.2395 4.2395 5.1336 5.1336 5.1336 5.1336 5.5580 5.5580 5.5580 5.5580 10.2852 10.2852 10.2852 10.2852 10.4640 10.4640 10.4640 10.4640 11.7495 11.7495 11.7495 11.7495 12.2011 12.2011 12.2011 12.2011 12.5983 12.5983 12.5983 12.5983 12.8243 12.8243 12.8243 12.8244 12.8877 12.8877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 8573 PWs) bands (ev): -32.9762 -32.9762 -32.9687 -32.9687 -32.9686 -32.9686 -32.9638 -32.9638 -16.9957 -16.9957 -16.9392 -16.9392 -16.6967 -16.6967 -16.5769 -16.5769 -14.5199 -14.5199 -14.3374 -14.3374 -14.3079 -14.3079 -14.2631 -14.2631 -14.2480 -14.2480 -14.1139 -14.1139 -14.0383 -14.0383 -13.9852 -13.9852 -13.9358 -13.9358 -13.8598 -13.8598 -13.8513 -13.8513 -13.7511 -13.7511 -13.2255 -13.2255 -13.1850 -13.1850 -13.1182 -13.1182 -13.0465 -13.0465 -12.9429 -12.9429 -12.9059 -12.9059 -12.8844 -12.8844 -12.7900 -12.7900 -2.3968 -2.3968 -2.1889 -2.1889 -1.8052 -1.8052 -1.8018 -1.8018 -1.5418 -1.5418 -1.5103 -1.5103 -0.7547 -0.7547 -0.6981 -0.6981 -0.5008 -0.5008 -0.3475 -0.3475 -0.1835 -0.1835 -0.1691 -0.1691 -0.1104 -0.1104 -0.0172 -0.0172 0.6522 0.6522 0.7664 0.7664 2.6674 2.6674 2.8861 2.8861 2.9665 2.9665 3.0875 3.0875 3.1919 3.1919 3.3542 3.3542 3.3732 3.3732 3.4867 3.4867 3.6783 3.6783 3.7924 3.7924 3.8556 3.8556 3.8855 3.8855 4.1134 4.1134 4.3624 4.3624 4.3957 4.3957 4.4411 4.4411 4.6647 4.6647 5.2019 5.2019 5.4884 5.4884 5.5502 5.5502 9.7868 9.7868 10.0279 10.0279 10.3780 10.3780 10.6404 10.6404 11.7856 11.7856 12.0195 12.0195 12.1448 12.1448 12.3068 12.3068 12.5761 12.5761 12.6102 12.6102 12.6614 12.6614 12.6659 12.6659 12.7654 12.7654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.2062 ( 8547 PWs) bands (ev): -32.9750 -32.9750 -32.9720 -32.9720 -32.9659 -32.9659 -32.9643 -32.9643 -16.9821 -16.9821 -16.9539 -16.9539 -16.6682 -16.6682 -16.6084 -16.6084 -14.4991 -14.4991 -14.4056 -14.4056 -14.3002 -14.3002 -14.2820 -14.2820 -14.1551 -14.1551 -14.1143 -14.1143 -14.0593 -14.0593 -14.0121 -14.0121 -13.8847 -13.8847 -13.8555 -13.8555 -13.8325 -13.8325 -13.7727 -13.7727 -13.2333 -13.2333 -13.1785 -13.1785 -13.1575 -13.1575 -13.1098 -13.1098 -12.9162 -12.9162 -12.8903 -12.8903 -12.8482 -12.8482 -12.8007 -12.8007 -2.2631 -2.2631 -2.0973 -2.0973 -1.9695 -1.9695 -1.9028 -1.9028 -1.5430 -1.5430 -1.5249 -1.5249 -0.7463 -0.7463 -0.5941 -0.5941 -0.5127 -0.5127 -0.3008 -0.3008 -0.2457 -0.2457 -0.1519 -0.1519 -0.1177 -0.1177 -0.0919 -0.0919 0.6806 0.6806 0.7374 0.7374 2.8461 2.8461 2.9055 2.9055 2.9419 2.9419 3.1854 3.1854 3.2119 3.2119 3.2927 3.2927 3.3789 3.3789 3.4734 3.4734 3.5406 3.5406 3.7537 3.7537 3.7867 3.7867 3.8054 3.8054 4.1358 4.1358 4.2555 4.2555 4.4372 4.4372 4.4898 4.4898 4.8900 4.8900 5.2465 5.2465 5.4113 5.4113 5.4680 5.4680 9.9346 9.9346 10.1856 10.1856 10.2265 10.2265 10.4921 10.4921 11.8046 11.8046 11.9086 11.9086 12.2034 12.2034 12.2943 12.2944 12.5582 12.5582 12.6357 12.6358 12.6490 12.6492 12.7266 12.7269 12.7669 12.7671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2133-0.0000 ( 8570 PWs) bands (ev): -32.9744 -32.9744 -32.9687 -32.9687 -32.9686 -32.9686 -32.9656 -32.9656 -16.9418 -16.9418 -16.9026 -16.9026 -16.7343 -16.7343 -16.6433 -16.6433 -14.5335 -14.5335 -14.3822 -14.3822 -14.3281 -14.3281 -14.2813 -14.2813 -14.1826 -14.1826 -14.0754 -14.0754 -14.0101 -14.0101 -13.9676 -13.9676 -13.9364 -13.9364 -13.8658 -13.8658 -13.8334 -13.8334 -13.7615 -13.7615 -13.2330 -13.2330 -13.2122 -13.2122 -13.1335 -13.1335 -13.0870 -13.0870 -12.9659 -12.9659 -12.9519 -12.9519 -12.8145 -12.8145 -12.7503 -12.7503 -2.3212 -2.3212 -2.1251 -2.1251 -1.8437 -1.8437 -1.8244 -1.8244 -1.3201 -1.3201 -1.2394 -1.2394 -0.7115 -0.7115 -0.6755 -0.6755 -0.4770 -0.4770 -0.3804 -0.3804 -0.2503 -0.2503 -0.2410 -0.2410 -0.0774 -0.0774 -0.0168 -0.0168 0.2876 0.2876 0.3327 0.3327 2.6567 2.6567 2.7793 2.7793 3.0535 3.0535 3.1606 3.1606 3.1700 3.1700 3.4865 3.4865 3.5021 3.5021 3.5570 3.5570 3.6519 3.6519 3.6959 3.6959 3.9041 3.9041 3.9615 3.9615 4.0974 4.0974 4.2191 4.2191 4.2822 4.2822 4.3748 4.3748 4.7311 4.7311 5.0963 5.0963 5.5242 5.5242 5.5549 5.5549 10.0483 10.0483 10.1880 10.1880 10.5842 10.5842 10.6026 10.6026 11.7406 11.7406 12.1036 12.1036 12.1586 12.1586 12.3002 12.3002 12.3401 12.3401 12.6074 12.6074 12.6467 12.6467 12.6788 12.6788 12.7393 12.7395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2133 0.2062 ( 8549 PWs) bands (ev): -32.9734 -32.9734 -32.9711 -32.9711 -32.9668 -32.9668 -32.9658 -32.9658 -16.9326 -16.9326 -16.9130 -16.9130 -16.7126 -16.7126 -16.6672 -16.6672 -14.4887 -14.4887 -14.3909 -14.3909 -14.3262 -14.3262 -14.2830 -14.2830 -14.1643 -14.1643 -14.0911 -14.0911 -14.0404 -14.0404 -14.0058 -14.0058 -13.8999 -13.8999 -13.8680 -13.8680 -13.8316 -13.8316 -13.7913 -13.7913 -13.2242 -13.2242 -13.1776 -13.1776 -13.1465 -13.1465 -13.0983 -13.0983 -12.9364 -12.9364 -12.9086 -12.9086 -12.8406 -12.8406 -12.7901 -12.7901 -2.2057 -2.2057 -2.0502 -2.0502 -1.9580 -1.9580 -1.9067 -1.9067 -1.3187 -1.3187 -1.2763 -1.2763 -0.7151 -0.7151 -0.6045 -0.6045 -0.5013 -0.5013 -0.3440 -0.3440 -0.2562 -0.2562 -0.1947 -0.1947 -0.1134 -0.1134 -0.0907 -0.0907 0.2945 0.2945 0.3184 0.3184 2.8312 2.8312 2.8625 2.8625 3.0019 3.0019 3.2012 3.2012 3.2376 3.2376 3.3227 3.3227 3.4108 3.4108 3.5159 3.5159 3.6615 3.6615 3.7653 3.7653 3.8237 3.8237 3.8721 3.8721 4.0973 4.0973 4.1923 4.1923 4.3046 4.3046 4.3722 4.3722 4.9361 4.9361 5.1908 5.1908 5.4074 5.4074 5.4634 5.4634 10.1854 10.1854 10.2957 10.2957 10.4556 10.4556 10.4973 10.4973 11.7724 11.7724 11.9174 11.9174 12.2312 12.2312 12.2853 12.2853 12.4540 12.4541 12.6127 12.6128 12.7045 12.7045 12.7377 12.7379 12.8032 12.8034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4266 0.0000 ( 8554 PWs) bands (ev): -32.9700 -32.9700 -32.9700 -32.9700 -32.9685 -32.9685 -32.9685 -32.9685 -16.8278 -16.8278 -16.8245 -16.8245 -16.7927 -16.7927 -16.7901 -16.7901 -14.5434 -14.5434 -14.4302 -14.4302 -14.3185 -14.3185 -14.2892 -14.2892 -14.1378 -14.1378 -14.0703 -14.0703 -13.9911 -13.9911 -13.9376 -13.9376 -13.9156 -13.9156 -13.8706 -13.8706 -13.8185 -13.8185 -13.7786 -13.7786 -13.2446 -13.2446 -13.2184 -13.2184 -13.1512 -13.1512 -13.1511 -13.1511 -12.9763 -12.9763 -12.9605 -12.9605 -12.7647 -12.7647 -12.7337 -12.7337 -2.1557 -2.1557 -2.1554 -2.1554 -1.8761 -1.8761 -1.8752 -1.8752 -0.6959 -0.6959 -0.6906 -0.6906 -0.5977 -0.5977 -0.5964 -0.5964 -0.5050 -0.5050 -0.5049 -0.5049 -0.4237 -0.4237 -0.4186 -0.4186 -0.3086 -0.3086 -0.3036 -0.3036 -0.0225 -0.0225 -0.0157 -0.0157 2.6721 2.6721 2.6823 2.6823 3.1299 3.1299 3.1334 3.1334 3.3925 3.3925 3.3927 3.3927 3.5667 3.5667 3.5677 3.5677 3.8402 3.8402 3.8423 3.8423 3.9379 3.9379 3.9442 3.9442 4.0346 4.0346 4.0429 4.0429 4.1912 4.1912 4.1969 4.1969 4.8991 4.8991 4.8992 4.8992 5.5543 5.5543 5.5546 5.5546 10.3327 10.3327 10.3330 10.3330 10.6572 10.6572 10.6573 10.6573 11.8499 11.8499 11.8505 11.8505 12.1622 12.1622 12.1637 12.1637 12.4635 12.4635 12.4675 12.4675 12.6786 12.6786 12.6789 12.6790 12.9095 12.9123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4266 0.2062 ( 8578 PWs) bands (ev): -32.9697 -32.9697 -32.9697 -32.9697 -32.9688 -32.9688 -32.9688 -32.9688 -16.8211 -16.8211 -16.8193 -16.8193 -16.7994 -16.7994 -16.7983 -16.7983 -14.4778 -14.4778 -14.3828 -14.3828 -14.3415 -14.3415 -14.2915 -14.2915 -14.1340 -14.1340 -14.0936 -14.0936 -14.0194 -14.0194 -14.0157 -14.0157 -13.9053 -13.9053 -13.8986 -13.8986 -13.8249 -13.8249 -13.8050 -13.8050 -13.1932 -13.1932 -13.1792 -13.1792 -13.1281 -13.1281 -13.1223 -13.1223 -12.9399 -12.9399 -12.9341 -12.9341 -12.8177 -12.8177 -12.7957 -12.7957 -2.0825 -2.0825 -2.0819 -2.0819 -1.9414 -1.9414 -1.9405 -1.9405 -0.7036 -0.7036 -0.7009 -0.7009 -0.6313 -0.6313 -0.6302 -0.6302 -0.5258 -0.5258 -0.5256 -0.5256 -0.3929 -0.3929 -0.3908 -0.3908 -0.2378 -0.2378 -0.2328 -0.2328 -0.0876 -0.0876 -0.0818 -0.0818 2.8207 2.8207 2.8275 2.8275 3.1056 3.1056 3.1090 3.1090 3.3336 3.3336 3.3356 3.3356 3.4932 3.4932 3.4956 3.4956 3.8482 3.8482 3.8493 3.8493 3.9709 3.9709 3.9734 3.9734 4.0481 4.0481 4.0523 4.0523 4.1173 4.1173 4.1211 4.1211 5.0569 5.0569 5.0572 5.0572 5.4344 5.4344 5.4349 5.4349 10.4154 10.4154 10.4155 10.4155 10.5787 10.5787 10.5787 10.5787 11.8234 11.8234 11.8237 11.8237 12.1651 12.1651 12.1658 12.1658 12.5529 12.5529 12.5579 12.5579 12.7810 12.7811 12.7889 12.7889 12.8774 12.8790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 8572 PWs) bands (ev): -32.9736 -32.9736 -32.9707 -32.9707 -32.9670 -32.9670 -32.9651 -32.9651 -16.9931 -16.9931 -16.9722 -16.9722 -16.6292 -16.6292 -16.5821 -16.5821 -14.4947 -14.4947 -14.4180 -14.4180 -14.3111 -14.3111 -14.2927 -14.2927 -14.2457 -14.2457 -14.1743 -14.1743 -14.0816 -14.0816 -14.0497 -14.0497 -13.9256 -13.9256 -13.8856 -13.8856 -13.8067 -13.8067 -13.7465 -13.7465 -13.2325 -13.2325 -13.1572 -13.1572 -13.0443 -13.0443 -13.0332 -13.0332 -12.9232 -12.9232 -12.8755 -12.8755 -12.8511 -12.8511 -12.8431 -12.8431 -1.9033 -1.9033 -1.8768 -1.8768 -1.6723 -1.6723 -1.5535 -1.5535 -1.4262 -1.4262 -1.4226 -1.4226 -0.9337 -0.9337 -0.8274 -0.8274 -0.7466 -0.7466 -0.4915 -0.4915 -0.2193 -0.2193 -0.1512 -0.1512 -0.0810 -0.0810 0.0074 0.0074 0.7033 0.7033 0.7450 0.7450 2.7036 2.7036 2.7859 2.7859 2.8859 2.8859 3.1018 3.1018 3.1141 3.1141 3.1905 3.1905 3.2667 3.2667 3.4059 3.4059 3.6227 3.6227 3.6440 3.6440 3.7037 3.7037 3.7955 3.7955 4.2186 4.2186 4.2239 4.2239 4.2275 4.2275 4.3456 4.3456 4.7824 4.7824 5.1032 5.1032 5.1351 5.1351 5.2671 5.2671 10.1508 10.1508 10.3917 10.3917 10.4266 10.4266 10.6643 10.6643 11.8140 11.8140 11.9155 11.9155 12.1884 12.1884 12.3152 12.3152 12.4741 12.4741 12.4755 12.4755 12.7337 12.7337 12.8216 12.8216 12.8367 12.8367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.2062 ( 8549 PWs) bands (ev): -32.9730 -32.9730 -32.9716 -32.9716 -32.9663 -32.9663 -32.9654 -32.9654 -16.9884 -16.9884 -16.9780 -16.9780 -16.6176 -16.6176 -16.5940 -16.5940 -14.5152 -14.5152 -14.4691 -14.4691 -14.2984 -14.2984 -14.2658 -14.2658 -14.2119 -14.2119 -14.1908 -14.1908 -14.0641 -14.0641 -14.0223 -14.0223 -13.8854 -13.8854 -13.8513 -13.8513 -13.8039 -13.8039 -13.7644 -13.7644 -13.2778 -13.2778 -13.2359 -13.2359 -13.1218 -13.1218 -13.1034 -13.1034 -12.8636 -12.8636 -12.8434 -12.8434 -12.8097 -12.8097 -12.7928 -12.7928 -1.8552 -1.8552 -1.8163 -1.8163 -1.7185 -1.7185 -1.6888 -1.6888 -1.4261 -1.4261 -1.4248 -1.4248 -0.8771 -0.8771 -0.7826 -0.7826 -0.6793 -0.6793 -0.5202 -0.5202 -0.1649 -0.1649 -0.1534 -0.1534 -0.1191 -0.1191 -0.0450 -0.0450 0.7134 0.7134 0.7341 0.7341 2.7128 2.7128 2.7358 2.7358 2.8351 2.8351 3.0000 3.0000 3.2168 3.2168 3.2665 3.2665 3.3890 3.3890 3.4459 3.4459 3.4978 3.4978 3.5968 3.5968 3.6402 3.6402 3.6784 3.6784 4.0698 4.0698 4.0961 4.0961 4.4011 4.4011 4.4344 4.4344 4.9085 4.9085 5.0817 5.0817 5.2368 5.2368 5.3164 5.3164 10.2067 10.2067 10.3274 10.3274 10.4748 10.4748 10.5919 10.5919 11.8399 11.8399 11.8799 11.8799 12.1079 12.1079 12.1511 12.1511 12.4890 12.4890 12.4943 12.4943 12.6880 12.6880 12.6956 12.6956 12.8878 12.8879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2133-0.0000 ( 8554 PWs) bands (ev): -32.9723 -32.9723 -32.9701 -32.9701 -32.9675 -32.9675 -32.9663 -32.9663 -16.9383 -16.9383 -16.9241 -16.9241 -16.6830 -16.6830 -16.6472 -16.6472 -14.5311 -14.5311 -14.4317 -14.4317 -14.4021 -14.4021 -14.3525 -14.3525 -14.1314 -14.1314 -14.0912 -14.0912 -14.0536 -14.0536 -14.0236 -14.0236 -13.8924 -13.8924 -13.8525 -13.8525 -13.8141 -13.8141 -13.7470 -13.7470 -13.2442 -13.2442 -13.2191 -13.2191 -13.1524 -13.1524 -13.1002 -13.1002 -12.9024 -12.9024 -12.8501 -12.8501 -12.8111 -12.8111 -12.7807 -12.7807 -1.8565 -1.8565 -1.7878 -1.7878 -1.6096 -1.6096 -1.5685 -1.5685 -1.2606 -1.2606 -1.2014 -1.2014 -0.8802 -0.8802 -0.8011 -0.8011 -0.7243 -0.7243 -0.5403 -0.5403 -0.2353 -0.2353 -0.1623 -0.1623 -0.1348 -0.1348 -0.0216 -0.0216 0.3238 0.3238 0.3338 0.3338 2.6805 2.6805 2.8026 2.8026 2.8062 2.8062 3.0036 3.0036 3.2278 3.2278 3.3514 3.3514 3.3625 3.3625 3.4394 3.4394 3.6095 3.6095 3.6679 3.6679 3.7546 3.7546 3.8845 3.8845 4.0933 4.0933 4.1115 4.1115 4.1855 4.1855 4.2932 4.2932 4.8259 4.8259 5.0502 5.0502 5.1588 5.1588 5.2515 5.2515 10.3874 10.3874 10.5358 10.5358 10.6232 10.6232 10.7004 10.7004 11.8177 11.8177 11.9741 11.9741 12.1887 12.1887 12.2588 12.2588 12.5213 12.5213 12.5554 12.5554 12.5822 12.5822 12.7296 12.7296 12.8217 12.8217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2133 0.2062 ( 8568 PWs) bands (ev): -32.9719 -32.9719 -32.9708 -32.9708 -32.9671 -32.9671 -32.9665 -32.9665 -16.9357 -16.9357 -16.9286 -16.9286 -16.6748 -16.6748 -16.6568 -16.6568 -14.5039 -14.5039 -14.4482 -14.4482 -14.3291 -14.3291 -14.2969 -14.2969 -14.1932 -14.1932 -14.1703 -14.1703 -14.0438 -14.0438 -14.0155 -14.0155 -13.8947 -13.8947 -13.8749 -13.8749 -13.8170 -13.8170 -13.7804 -13.7804 -13.2480 -13.2480 -13.2189 -13.2189 -13.1010 -13.1010 -13.0745 -13.0745 -12.8887 -12.8887 -12.8781 -12.8781 -12.8149 -12.8149 -12.7889 -12.7889 -1.8136 -1.8136 -1.7369 -1.7369 -1.6752 -1.6752 -1.6480 -1.6480 -1.2526 -1.2526 -1.2236 -1.2236 -0.8459 -0.8459 -0.7718 -0.7718 -0.6576 -0.6576 -0.5444 -0.5444 -0.1942 -0.1942 -0.1639 -0.1639 -0.1566 -0.1566 -0.0689 -0.0689 0.3257 0.3257 0.3309 0.3309 2.6903 2.6903 2.7387 2.7387 2.7895 2.7895 2.9287 2.9287 3.3422 3.3422 3.3815 3.3815 3.4232 3.4232 3.4537 3.4537 3.5736 3.5736 3.5911 3.5911 3.7125 3.7125 3.7870 3.7870 4.0105 4.0105 4.0274 4.0274 4.2787 4.2787 4.3165 4.3165 4.9515 4.9515 5.1068 5.1068 5.1952 5.1952 5.2853 5.2853 10.4417 10.4417 10.5586 10.5586 10.5670 10.5670 10.6475 10.6475 11.8406 11.8406 11.9136 11.9136 12.1419 12.1419 12.1644 12.1644 12.4844 12.4844 12.5509 12.5509 12.5966 12.5967 12.6874 12.6874 12.8236 12.8238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4266 0.0000 ( 8566 PWs) bands (ev): -32.9694 -32.9694 -32.9694 -32.9694 -32.9688 -32.9688 -32.9688 -32.9688 -16.8114 -16.8114 -16.8065 -16.8065 -16.7977 -16.7977 -16.7930 -16.7930 -14.5609 -14.5609 -14.4555 -14.4555 -14.4356 -14.4356 -14.3874 -14.3874 -14.0689 -14.0689 -14.0360 -14.0360 -14.0330 -14.0330 -13.9835 -13.9835 -13.8695 -13.8695 -13.8142 -13.8142 -13.8094 -13.8094 -13.7464 -13.7464 -13.2644 -13.2644 -13.2607 -13.2607 -13.2107 -13.2107 -13.2027 -13.2027 -12.8704 -12.8704 -12.8444 -12.8444 -12.7782 -12.7782 -12.7432 -12.7432 -1.7608 -1.7608 -1.7606 -1.7606 -1.6092 -1.6092 -1.6078 -1.6078 -0.8037 -0.8037 -0.7962 -0.7962 -0.6579 -0.6579 -0.6570 -0.6570 -0.5604 -0.5604 -0.5588 -0.5588 -0.5193 -0.5193 -0.5187 -0.5187 -0.2184 -0.2184 -0.2164 -0.2164 -0.0766 -0.0766 -0.0693 -0.0693 2.6988 2.6988 2.7100 2.7100 2.8764 2.8764 2.8782 2.8782 3.3683 3.3683 3.3696 3.3696 3.4959 3.4959 3.4965 3.4965 3.7679 3.7679 3.7679 3.7679 3.7962 3.7962 3.7968 3.7968 4.0214 4.0214 4.0236 4.0236 4.1209 4.1209 4.1235 4.1235 4.9333 4.9333 4.9338 4.9338 5.2084 5.2084 5.2089 5.2089 10.6271 10.6271 10.6276 10.6276 10.7898 10.7898 10.7900 10.7900 11.9762 11.9762 11.9774 11.9774 12.1211 12.1211 12.1213 12.1213 12.5711 12.5712 12.5725 12.5726 12.6546 12.6548 12.6568 12.6569 12.7585 12.7590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4266 0.2062 ( 8586 PWs) bands (ev): -32.9692 -32.9692 -32.9692 -32.9692 -32.9689 -32.9689 -32.9689 -32.9689 -16.8089 -16.8089 -16.8064 -16.8064 -16.8002 -16.8002 -16.7980 -16.7980 -14.4849 -14.4849 -14.3932 -14.3932 -14.3786 -14.3786 -14.3707 -14.3707 -14.1243 -14.1243 -14.0997 -14.0997 -14.0890 -14.0890 -14.0370 -14.0370 -13.8923 -13.8923 -13.8736 -13.8736 -13.8381 -13.8381 -13.8168 -13.8168 -13.1625 -13.1625 -13.1625 -13.1625 -13.1311 -13.1311 -13.1120 -13.1120 -12.8919 -12.8919 -12.8762 -12.8762 -12.8309 -12.8309 -12.8054 -12.8054 -1.7324 -1.7324 -1.7322 -1.7322 -1.6524 -1.6524 -1.6514 -1.6514 -0.8015 -0.8015 -0.7980 -0.7980 -0.6691 -0.6691 -0.6691 -0.6691 -0.5209 -0.5209 -0.5203 -0.5203 -0.5046 -0.5046 -0.5040 -0.5040 -0.1966 -0.1966 -0.1965 -0.1965 -0.1064 -0.1064 -0.1014 -0.1014 2.6998 2.6998 2.7059 2.7059 2.8122 2.8122 2.8125 2.8125 3.4176 3.4176 3.4178 3.4178 3.5067 3.5067 3.5080 3.5080 3.7494 3.7494 3.7498 3.7498 3.7830 3.7830 3.7831 3.7831 4.0062 4.0062 4.0073 4.0073 4.0565 4.0565 4.0577 4.0577 5.0551 5.0551 5.0552 5.0552 5.2118 5.2118 5.2122 5.2122 10.6616 10.6616 10.6618 10.6618 10.7425 10.7425 10.7425 10.7425 11.9529 11.9529 11.9534 11.9534 12.0532 12.0532 12.0533 12.0533 12.5444 12.5444 12.5459 12.5459 12.6802 12.6802 12.6815 12.6815 12.7775 12.7778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.1965 ev ! total energy = -740.35258297 Ry Harris-Foulkes estimate = -740.35258297 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -266.32381174 Ry hartree contribution = 196.29413412 Ry xc contribution = -157.79082342 Ry ewald contribution = -512.53208193 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file CaCO3.save init_run : 3.77s CPU 3.90s WALL ( 1 calls) electrons : 224.44s CPU 226.78s WALL ( 1 calls) Called by init_run: wfcinit : 3.30s CPU 3.37s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 203.09s CPU 205.04s WALL ( 17 calls) sum_band : 19.79s CPU 20.12s WALL ( 17 calls) v_of_rho : 0.13s CPU 0.12s WALL ( 18 calls) v_h : 0.02s CPU 0.01s WALL ( 18 calls) v_xc : 0.11s CPU 0.11s WALL ( 18 calls) newd : 1.34s CPU 1.34s WALL ( 18 calls) mix_rho : 0.09s CPU 0.09s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.27s WALL ( 630 calls) cegterg : 200.10s CPU 201.83s WALL ( 306 calls) Called by sum_band: sum_band:bec : 2.24s CPU 2.25s WALL ( 306 calls) addusdens : 0.68s CPU 0.70s WALL ( 17 calls) Called by *egterg: h_psi : 91.44s CPU 93.03s WALL ( 1739 calls) s_psi : 11.12s CPU 11.07s WALL ( 1739 calls) g_psi : 0.14s CPU 0.14s WALL ( 1415 calls) cdiaghg : 78.38s CPU 78.60s WALL ( 1721 calls) cegterg:over : 9.24s CPU 9.32s WALL ( 1415 calls) cegterg:upda : 6.33s CPU 6.21s WALL ( 1415 calls) cegterg:last : 2.16s CPU 2.19s WALL ( 317 calls) cdiaghg:chol : 4.03s CPU 4.04s WALL ( 1721 calls) cdiaghg:inve : 3.13s CPU 3.13s WALL ( 1721 calls) cdiaghg:para : 6.09s CPU 6.23s WALL ( 3442 calls) Called by h_psi: h_psi:vloc : 71.64s CPU 73.15s WALL ( 1739 calls) h_psi:vnl : 19.60s CPU 19.70s WALL ( 1739 calls) add_vuspsi : 9.72s CPU 9.70s WALL ( 1739 calls) General routines calbec : 13.21s CPU 13.39s WALL ( 2045 calls) fft : 0.32s CPU 0.30s WALL ( 542 calls) ffts : 0.02s CPU 0.04s WALL ( 140 calls) fftw : 80.10s CPU 81.76s WALL ( 640816 calls) interpolate : 0.11s CPU 0.11s WALL ( 140 calls) Parallel routines fft_scatter : 54.66s CPU 55.80s WALL ( 641498 calls) PWSCF : 3m55.11s CPU 3m59.83s WALL This run was terminated on: 6: 4:46 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=