Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:34:54 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 36 processors 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 236 56 15 19190 2212 325 Max 237 57 16 19195 2235 330 Sum 8505 2029 565 690945 80167 11791 bravais-lattice index = 14 lattice parameter (alat) = 11.3251 a.u. unit-cell volume = 2533.2540 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 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)= 11.325128 celldm(2)= 1.304689 celldm(3)= 1.336726 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 1.304689 0.000000 ) a(3) = ( 0.000000 0.000000 1.336726 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.766466 -0.000000 ) b(3) = ( 0.000000 0.000000 0.748096 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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. # 2 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 Cd 12.00 112.41100 Cd( 1.00) As 5.00 74.92160 As( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.6523444 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 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 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.6523444 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2493655), wk = 0.0555556 k( 3) = ( 0.0000000 0.2554888 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2554888 0.2493655), wk = 0.0555556 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2493655), wk = 0.1111111 k( 7) = ( 0.2500000 0.2554888 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2554888 0.2493655), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2493655), wk = 0.0555556 k( 11) = ( -0.5000000 0.2554888 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2554888 0.2493655), wk = 0.0555556 k( 13) = ( 0.0000000 0.2554888 -0.2493655), wk = 0.0555556 k( 14) = ( -0.2500000 0.2554888 -0.2493655), wk = 0.1111111 k( 15) = ( 0.5000000 0.2554888 -0.2493655), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 14) = ( -0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 15) = ( 0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 690945 G-vectors FFT dimensions: ( 96, 120, 125) Smooth grid: 80167 G-vectors FFT dimensions: ( 45, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.42 Mb ( 566, 164) NL pseudopotentials 1.66 Mb ( 283, 384) Each V/rho on FFT grid 0.70 Mb ( 46080) Each G-vector array 0.15 Mb ( 19194) G-vector shells 0.07 Mb ( 9543) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.67 Mb ( 566, 656) Each subspace H/S matrix 0.41 Mb ( 164, 164) Each matrix 1.92 Mb ( 384, 2, 164) Arrays for rho mixing 5.62 Mb ( 46080, 8) Initial potential from superposition of free atoms starting charge 135.96726, renormalised to 136.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 79.8 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 5.0 total cpu time spent up to now is 45.6 secs total energy = -966.52355845 Ry Harris-Foulkes estimate = -966.65447697 Ry estimated scf accuracy < 0.27018363 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-04, avg # of iterations = 3.0 total cpu time spent up to now is 61.7 secs total energy = -966.55967196 Ry Harris-Foulkes estimate = -966.59599070 Ry estimated scf accuracy < 0.05717095 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-05, avg # of iterations = 5.1 total cpu time spent up to now is 86.6 secs total energy = -966.57864580 Ry Harris-Foulkes estimate = -966.58342074 Ry estimated scf accuracy < 0.00887577 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-06, avg # of iterations = 4.3 total cpu time spent up to now is 106.0 secs total energy = -966.58079058 Ry Harris-Foulkes estimate = -966.58100156 Ry estimated scf accuracy < 0.00053963 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-07, avg # of iterations = 3.1 total cpu time spent up to now is 120.2 secs total energy = -966.58090451 Ry Harris-Foulkes estimate = -966.58090376 Ry estimated scf accuracy < 0.00001381 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 3.7 total cpu time spent up to now is 139.5 secs total energy = -966.58091039 Ry Harris-Foulkes estimate = -966.58091065 Ry estimated scf accuracy < 0.00000103 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-10, avg # of iterations = 2.4 total cpu time spent up to now is 152.9 secs total energy = -966.58091055 Ry Harris-Foulkes estimate = -966.58091060 Ry estimated scf accuracy < 0.00000012 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.04E-11, avg # of iterations = 3.3 total cpu time spent up to now is 169.9 secs total energy = -966.58091058 Ry Harris-Foulkes estimate = -966.58091063 Ry estimated scf accuracy < 0.00000016 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.04E-11, avg # of iterations = 3.0 total cpu time spent up to now is 183.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10031 PWs) bands (ev): -4.5475 -4.5475 -4.0059 -4.0059 -3.8569 -3.8569 -3.8187 -3.8187 -2.5095 -2.5095 -2.2071 -2.2071 -2.1005 -2.1005 -1.9781 -1.9781 -1.0868 -1.0868 -1.0836 -1.0836 -1.0686 -1.0686 -1.0640 -1.0640 -1.0108 -1.0108 -1.0067 -1.0067 -0.9674 -0.9674 -0.9575 -0.9575 -0.9540 -0.9540 -0.9406 -0.9406 -0.9387 -0.9387 -0.8725 -0.8725 -0.7520 -0.7520 -0.7045 -0.7045 -0.6367 -0.6367 -0.5473 -0.5473 -0.4831 -0.4831 -0.4790 -0.4790 -0.4015 -0.4015 -0.3691 -0.3691 -0.3470 -0.3470 -0.3312 -0.3312 -0.3163 -0.3163 -0.3041 -0.3041 -0.2603 -0.2603 -0.2470 -0.2470 -0.2395 -0.2395 -0.2258 -0.2258 -0.2045 -0.2045 -0.1952 -0.1952 -0.1696 -0.1696 -0.1591 -0.1591 -0.1306 -0.1306 -0.0945 -0.0945 -0.0597 -0.0597 0.1006 0.1006 0.2279 0.2279 0.2581 0.2581 0.3105 0.3105 0.8161 0.8161 2.4305 2.4305 3.5227 3.5227 3.6097 3.6097 3.8811 3.8811 3.9781 3.9781 4.0663 4.0663 4.4751 4.4751 4.6895 4.6895 4.8417 4.8417 5.0566 5.0566 5.2355 5.2355 5.6315 5.6315 5.7688 5.7688 6.1390 6.1390 6.3307 6.3307 6.5428 6.5428 6.9156 6.9156 7.4950 7.4950 7.5392 7.5392 7.6601 7.6601 8.8251 8.8251 9.3734 9.3734 9.6901 9.6901 9.8831 9.8831 10.4542 10.4542 10.7495 10.7495 10.8451 10.8451 10.9760 10.9760 11.2227 11.2227 11.3135 11.3135 11.4429 11.4429 11.4509 11.4509 11.8093 11.8093 11.9598 11.9598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2494 ( 10016 PWs) bands (ev): -4.4077 -4.4077 -4.0731 -4.0731 -3.9563 -3.9563 -3.8624 -3.8624 -2.3487 -2.3487 -2.1933 -2.1933 -2.1423 -2.1423 -2.0917 -2.0917 -1.0833 -1.0833 -1.0711 -1.0711 -1.0599 -1.0599 -1.0564 -1.0564 -1.0246 -1.0246 -0.9825 -0.9825 -0.9729 -0.9729 -0.9685 -0.9685 -0.9612 -0.9612 -0.9559 -0.9559 -0.9186 -0.9186 -0.8726 -0.8726 -0.7709 -0.7709 -0.7008 -0.7008 -0.6271 -0.6271 -0.5909 -0.5909 -0.4849 -0.4849 -0.4783 -0.4783 -0.3936 -0.3936 -0.3837 -0.3837 -0.3585 -0.3585 -0.3257 -0.3257 -0.3209 -0.3209 -0.2953 -0.2953 -0.2815 -0.2815 -0.2710 -0.2710 -0.2393 -0.2393 -0.2283 -0.2283 -0.2032 -0.2032 -0.1865 -0.1865 -0.1702 -0.1702 -0.1526 -0.1526 -0.1487 -0.1487 -0.1312 -0.1312 -0.0595 -0.0595 0.0097 0.0097 0.3141 0.3141 0.4100 0.4100 0.5409 0.5409 0.7508 0.7508 2.5422 2.5422 3.0398 3.0398 3.4137 3.4137 3.5441 3.5441 3.8210 3.8210 4.0363 4.0363 4.5029 4.5029 5.2532 5.2532 5.4821 5.4821 5.5010 5.5010 5.7136 5.7136 5.9507 5.9507 6.0365 6.0365 6.1037 6.1037 6.2608 6.2608 6.3526 6.3526 6.5029 6.5029 6.6918 6.6918 7.5563 7.5563 7.6461 7.6461 8.2393 8.2393 9.2176 9.2176 9.3459 9.3459 9.7038 9.7038 10.0212 10.0212 10.0526 10.0526 10.4243 10.4243 10.6658 10.6658 10.9519 10.9519 11.0772 11.0772 11.4280 11.4280 12.3019 12.3019 12.4734 12.4734 12.7083 12.7083 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2555-0.0000 ( 10009 PWs) bands (ev): -4.4247 -4.4247 -4.1551 -4.1551 -3.8461 -3.8461 -3.8270 -3.8270 -2.4186 -2.4186 -2.2169 -2.2169 -2.1547 -2.1547 -2.0427 -2.0427 -1.0894 -1.0894 -1.0679 -1.0679 -1.0478 -1.0478 -1.0424 -1.0424 -1.0221 -1.0221 -0.9951 -0.9951 -0.9799 -0.9799 -0.9740 -0.9740 -0.9525 -0.9525 -0.9452 -0.9452 -0.9227 -0.9227 -0.8474 -0.8474 -0.8107 -0.8107 -0.7180 -0.7180 -0.6487 -0.6487 -0.5799 -0.5799 -0.4611 -0.4611 -0.4423 -0.4423 -0.4213 -0.4213 -0.3874 -0.3874 -0.3339 -0.3339 -0.3183 -0.3183 -0.3076 -0.3076 -0.2898 -0.2898 -0.2744 -0.2744 -0.2524 -0.2524 -0.2479 -0.2479 -0.2309 -0.2309 -0.2224 -0.2224 -0.1869 -0.1869 -0.1816 -0.1816 -0.1713 -0.1713 -0.1405 -0.1405 -0.1252 -0.1252 -0.0474 -0.0474 0.1013 0.1013 0.2790 0.2790 0.3712 0.3712 0.3793 0.3793 0.6568 0.6568 2.6916 2.6916 3.4091 3.4091 3.4422 3.4422 3.6125 3.6125 3.9224 3.9224 4.1619 4.1619 4.8689 4.8689 4.9282 4.9282 5.1979 5.1979 5.3471 5.3471 5.4578 5.4578 5.5493 5.5493 5.5919 5.5919 5.8473 5.8473 6.4892 6.4892 6.5859 6.5859 6.6998 6.6998 6.8766 6.8766 7.2197 7.2197 7.3460 7.3460 9.1961 9.1961 9.2344 9.2344 9.3081 9.3081 10.1368 10.1368 10.3119 10.3119 10.6818 10.6818 10.8302 10.8302 10.9340 10.9340 11.0283 11.0283 11.4128 11.4128 11.6553 11.6553 11.7088 11.7088 11.8140 11.8140 12.0033 12.0034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2555 0.2494 ( 10016 PWs) bands (ev): -4.3010 -4.3010 -4.0751 -4.0751 -4.0165 -4.0165 -3.9106 -3.9106 -2.3158 -2.3158 -2.2109 -2.2109 -2.1844 -2.1844 -2.1264 -2.1264 -1.0735 -1.0735 -1.0601 -1.0601 -1.0493 -1.0493 -1.0410 -1.0410 -1.0154 -1.0154 -0.9927 -0.9927 -0.9815 -0.9815 -0.9665 -0.9665 -0.9548 -0.9548 -0.9469 -0.9469 -0.9310 -0.9310 -0.8704 -0.8704 -0.8065 -0.8065 -0.7065 -0.7065 -0.6565 -0.6565 -0.6076 -0.6076 -0.4629 -0.4629 -0.4497 -0.4497 -0.4083 -0.4083 -0.3828 -0.3828 -0.3586 -0.3586 -0.3196 -0.3196 -0.3088 -0.3088 -0.2918 -0.2918 -0.2788 -0.2788 -0.2589 -0.2589 -0.2488 -0.2488 -0.2300 -0.2300 -0.2092 -0.2092 -0.1941 -0.1941 -0.1836 -0.1836 -0.1638 -0.1638 -0.1447 -0.1447 -0.1226 -0.1226 -0.1044 -0.1044 -0.0363 -0.0363 0.4105 0.4105 0.4672 0.4672 0.5564 0.5564 0.6637 0.6637 2.8322 2.8322 3.2426 3.2426 3.2883 3.2883 3.5150 3.5150 3.9207 3.9207 4.2513 4.2513 4.4175 4.4175 4.9648 4.9648 5.1270 5.1270 5.6188 5.6188 5.7550 5.7550 5.8314 5.8314 6.0693 6.0693 6.1882 6.1882 6.3397 6.3397 6.4091 6.4091 6.4455 6.4455 6.8832 6.8832 7.0085 7.0085 7.2700 7.2700 8.9467 8.9467 9.4003 9.4003 9.4654 9.4654 9.6081 9.6081 9.9028 9.9028 10.0263 10.0263 10.3584 10.3584 10.4193 10.4193 10.8995 10.8995 11.2166 11.2166 11.6691 11.6691 11.9323 11.9323 12.0162 12.0162 12.2502 12.2503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 10026 PWs) bands (ev): -4.4218 -4.4218 -3.9613 -3.9613 -3.8962 -3.8962 -3.8584 -3.8584 -2.4637 -2.4637 -2.2342 -2.2342 -2.1290 -2.1290 -2.0280 -2.0280 -1.0962 -1.0962 -1.0901 -1.0901 -1.0664 -1.0664 -1.0377 -1.0377 -1.0303 -1.0303 -0.9930 -0.9930 -0.9785 -0.9785 -0.9724 -0.9724 -0.9642 -0.9642 -0.9491 -0.9491 -0.9196 -0.9196 -0.8789 -0.8789 -0.7687 -0.7687 -0.6702 -0.6702 -0.6358 -0.6358 -0.5912 -0.5912 -0.4809 -0.4809 -0.4432 -0.4432 -0.4234 -0.4234 -0.3936 -0.3936 -0.3511 -0.3511 -0.3430 -0.3430 -0.3068 -0.3068 -0.2931 -0.2931 -0.2665 -0.2665 -0.2466 -0.2466 -0.2368 -0.2368 -0.2176 -0.2176 -0.2022 -0.2022 -0.1802 -0.1802 -0.1719 -0.1719 -0.1424 -0.1424 -0.1344 -0.1344 -0.0824 -0.0824 -0.0246 -0.0246 -0.0099 -0.0099 0.2289 0.2289 0.3222 0.3222 0.3554 0.3554 0.5984 0.5984 2.6352 2.6352 2.7954 2.7954 3.3245 3.3245 3.6589 3.6589 3.7101 3.7101 4.1269 4.1269 4.3034 4.3034 4.5705 4.5705 4.9500 4.9500 5.4136 5.4136 5.5457 5.5457 6.0153 6.0153 6.2243 6.2243 6.4547 6.4547 6.6034 6.6034 7.1965 7.1965 7.2298 7.2298 7.4739 7.4739 7.8031 7.8031 7.8524 7.8524 8.4424 8.4424 9.2326 9.2326 9.4211 9.4211 9.7755 9.7755 9.9346 9.9346 10.2732 10.2732 10.5624 10.5624 11.2245 11.2245 11.2931 11.2931 11.4972 11.4972 11.6544 11.6545 11.8188 11.8188 11.9583 11.9583 12.1767 12.1767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2494 ( 10024 PWs) bands (ev): -4.3011 -4.3011 -4.0247 -4.0247 -3.9384 -3.9384 -3.9063 -3.9063 -2.3473 -2.3473 -2.2177 -2.2177 -2.1756 -2.1756 -2.1205 -2.1205 -1.0888 -1.0888 -1.0804 -1.0804 -1.0662 -1.0662 -1.0280 -1.0280 -1.0101 -1.0101 -0.9890 -0.9890 -0.9829 -0.9829 -0.9702 -0.9702 -0.9638 -0.9638 -0.9535 -0.9535 -0.9204 -0.9204 -0.8739 -0.8739 -0.7776 -0.7776 -0.7061 -0.7061 -0.6428 -0.6428 -0.6098 -0.6098 -0.4894 -0.4894 -0.4482 -0.4482 -0.4169 -0.4169 -0.3838 -0.3838 -0.3647 -0.3647 -0.3440 -0.3440 -0.3077 -0.3077 -0.2902 -0.2902 -0.2761 -0.2761 -0.2702 -0.2702 -0.2388 -0.2388 -0.2192 -0.2192 -0.1960 -0.1960 -0.1800 -0.1800 -0.1557 -0.1557 -0.1409 -0.1409 -0.1232 -0.1232 -0.1141 -0.1141 -0.0371 -0.0371 0.0345 0.0345 0.1639 0.1639 0.2885 0.2885 0.5062 0.5062 0.5513 0.5513 2.6594 2.6594 2.7741 2.7741 3.5068 3.5068 3.5842 3.5842 3.8891 3.8891 3.9577 3.9577 4.6451 4.6451 4.8989 4.8989 5.2184 5.2184 5.2811 5.2811 5.7923 5.7923 5.8447 5.8447 6.0574 6.0574 6.1359 6.1359 6.5632 6.5632 6.7565 6.7565 7.0460 7.0460 7.1229 7.1229 7.4756 7.4756 7.7178 7.7178 8.8361 8.8361 8.8821 8.8821 9.7688 9.7688 9.9845 9.9845 10.1149 10.1149 10.2390 10.2390 10.5074 10.5074 10.6197 10.6197 11.1966 11.1966 11.3127 11.3127 11.7918 11.7918 11.9824 11.9824 12.0236 12.0236 12.1803 12.1807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2555-0.0000 ( 10018 PWs) bands (ev): -4.3139 -4.3139 -4.0837 -4.0837 -3.8846 -3.8846 -3.8655 -3.8655 -2.3923 -2.3923 -2.2297 -2.2297 -2.1855 -2.1855 -2.0871 -2.0871 -1.0906 -1.0906 -1.0694 -1.0694 -1.0483 -1.0483 -1.0358 -1.0358 -1.0191 -1.0191 -0.9883 -0.9883 -0.9841 -0.9841 -0.9769 -0.9769 -0.9599 -0.9599 -0.9338 -0.9338 -0.9015 -0.9015 -0.8359 -0.8359 -0.8224 -0.8224 -0.7168 -0.7168 -0.6735 -0.6735 -0.6076 -0.6076 -0.4678 -0.4678 -0.4437 -0.4437 -0.4039 -0.4039 -0.3856 -0.3856 -0.3418 -0.3418 -0.3212 -0.3212 -0.3052 -0.3052 -0.2918 -0.2918 -0.2773 -0.2773 -0.2593 -0.2593 -0.2460 -0.2460 -0.2163 -0.2163 -0.2085 -0.2085 -0.1970 -0.1970 -0.1737 -0.1737 -0.1425 -0.1425 -0.1078 -0.1078 -0.0942 -0.0942 -0.0429 -0.0429 0.0196 0.0196 0.2194 0.2194 0.3307 0.3307 0.3921 0.3921 0.4445 0.4445 2.6521 2.6521 3.0015 3.0015 3.3148 3.3148 3.5610 3.5610 3.6852 3.6852 4.3212 4.3212 4.5551 4.5551 4.5998 4.5998 5.3927 5.3927 5.4300 5.4300 5.6768 5.6768 5.9654 5.9654 6.2778 6.2778 6.5111 6.5111 6.6005 6.6005 6.6944 6.6944 6.9110 6.9110 6.9664 6.9664 7.5020 7.5020 7.6350 7.6350 8.6300 8.6300 8.8703 8.8703 9.6207 9.6207 9.7864 9.7864 10.2184 10.2184 10.2837 10.2837 10.4451 10.4451 10.7031 10.7031 10.9946 10.9946 11.3702 11.3702 11.6836 11.6836 12.0643 12.0643 12.1071 12.1072 12.1778 12.1779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2555 0.2494 ( 10028 PWs) bands (ev): -4.2115 -4.2115 -4.0299 -4.0299 -3.9881 -3.9881 -3.9292 -3.9292 -2.3214 -2.3214 -2.2340 -2.2340 -2.2118 -2.2118 -2.1616 -2.1616 -1.0731 -1.0731 -1.0633 -1.0633 -1.0443 -1.0443 -1.0304 -1.0304 -1.0158 -1.0158 -0.9941 -0.9941 -0.9827 -0.9827 -0.9638 -0.9638 -0.9536 -0.9536 -0.9432 -0.9432 -0.9042 -0.9042 -0.8536 -0.8536 -0.8114 -0.8114 -0.7296 -0.7296 -0.6770 -0.6770 -0.6275 -0.6275 -0.4688 -0.4688 -0.4338 -0.4338 -0.4100 -0.4100 -0.3811 -0.3811 -0.3496 -0.3496 -0.3295 -0.3295 -0.3092 -0.3092 -0.3010 -0.3010 -0.2755 -0.2755 -0.2567 -0.2567 -0.2367 -0.2367 -0.2239 -0.2239 -0.2012 -0.2012 -0.1905 -0.1905 -0.1670 -0.1670 -0.1484 -0.1484 -0.1217 -0.1217 -0.1012 -0.1012 -0.0769 -0.0769 -0.0142 -0.0142 0.2012 0.2012 0.3103 0.3103 0.4138 0.4138 0.4918 0.4918 2.8406 2.8406 3.1421 3.1421 3.2881 3.2881 3.5478 3.5478 3.9816 3.9816 4.2529 4.2529 4.7270 4.7270 4.8911 4.8911 5.4405 5.4405 5.5223 5.5223 5.6507 5.6507 5.7342 5.7342 5.8783 5.8783 6.3393 6.3393 6.3872 6.3872 6.5549 6.5549 6.7025 6.7025 6.8443 6.8443 7.1362 7.1362 7.3327 7.3327 8.9353 8.9353 9.2715 9.2715 9.4501 9.4501 10.1027 10.1027 10.1887 10.1887 10.4361 10.4361 10.6747 10.6747 10.7380 10.7380 11.0667 11.0667 11.3533 11.3533 11.6188 11.6188 11.7884 11.7884 11.9045 11.9045 12.3370 12.3371 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 9998 PWs) bands (ev): -4.1346 -4.1346 -4.1346 -4.1346 -3.8873 -3.8873 -3.8873 -3.8873 -2.3409 -2.3409 -2.3409 -2.3409 -2.1253 -2.1253 -2.1253 -2.1253 -1.1017 -1.1017 -1.1017 -1.1017 -1.0415 -1.0415 -1.0415 -1.0415 -1.0073 -1.0073 -1.0073 -1.0073 -0.9816 -0.9816 -0.9816 -0.9816 -0.9732 -0.9732 -0.9732 -0.9732 -0.8986 -0.8986 -0.8986 -0.8986 -0.7630 -0.7630 -0.7630 -0.7630 -0.5769 -0.5769 -0.5769 -0.5769 -0.4528 -0.4528 -0.4528 -0.4528 -0.4133 -0.4133 -0.4133 -0.4133 -0.3459 -0.3459 -0.3459 -0.3459 -0.2982 -0.2982 -0.2982 -0.2982 -0.2521 -0.2521 -0.2521 -0.2521 -0.2409 -0.2409 -0.2409 -0.2409 -0.2017 -0.2017 -0.2017 -0.2017 -0.1656 -0.1656 -0.1656 -0.1656 -0.1052 -0.1052 -0.1052 -0.1052 0.0445 0.0445 0.0445 0.0445 0.2803 0.2803 0.2803 0.2803 0.3997 0.3997 0.3997 0.3997 2.6129 2.6129 2.6129 2.6129 3.2691 3.2691 3.2691 3.2691 3.5105 3.5105 3.5105 3.5105 4.3090 4.3090 4.3090 4.3090 5.8567 5.8567 5.8567 5.8567 6.0772 6.0772 6.0772 6.0772 6.6719 6.6719 6.6719 6.6719 7.0127 7.0127 7.0127 7.0127 7.6435 7.6435 7.6435 7.6435 8.0166 8.0166 8.0166 8.0166 8.5236 8.5236 8.5236 8.5236 9.1604 9.1604 9.1604 9.1604 10.2016 10.2016 10.2016 10.2016 11.1912 11.1912 11.1912 11.1912 11.2092 11.2092 11.2092 11.2092 11.7469 11.7469 11.7469 11.7469 11.9251 11.9251 11.9251 11.9251 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 0.9997 0.9997 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2494 ( 10050 PWs) bands (ev): -4.0714 -4.0714 -4.0714 -4.0714 -3.9472 -3.9472 -3.9472 -3.9472 -2.2937 -2.2937 -2.2937 -2.2937 -2.1853 -2.1853 -2.1853 -2.1853 -1.0866 -1.0866 -1.0866 -1.0866 -1.0392 -1.0392 -1.0392 -1.0392 -0.9944 -0.9944 -0.9944 -0.9944 -0.9757 -0.9757 -0.9757 -0.9757 -0.9611 -0.9611 -0.9611 -0.9611 -0.9139 -0.9139 -0.9139 -0.9139 -0.7490 -0.7490 -0.7490 -0.7490 -0.6317 -0.6317 -0.6317 -0.6317 -0.4501 -0.4501 -0.4501 -0.4501 -0.4213 -0.4213 -0.4213 -0.4213 -0.3455 -0.3455 -0.3454 -0.3454 -0.3036 -0.3036 -0.3035 -0.3035 -0.2782 -0.2782 -0.2782 -0.2782 -0.2373 -0.2373 -0.2373 -0.2373 -0.1746 -0.1746 -0.1746 -0.1746 -0.1425 -0.1425 -0.1425 -0.1425 -0.0941 -0.0941 -0.0941 -0.0941 -0.0149 -0.0149 -0.0149 -0.0149 0.2433 0.2433 0.2433 0.2433 0.3179 0.3179 0.3179 0.3179 3.0745 3.0745 3.0745 3.0745 3.1090 3.1090 3.1090 3.1090 4.0547 4.0547 4.0547 4.0547 4.3232 4.3232 4.3232 4.3232 5.1807 5.1807 5.1807 5.1807 5.7910 5.7910 5.7910 5.7910 6.6661 6.6661 6.6661 6.6661 7.1066 7.1066 7.1066 7.1066 7.3722 7.3722 7.3722 7.3722 7.4973 7.4973 7.4973 7.4973 9.2475 9.2475 9.2475 9.2475 9.4960 9.4960 9.4960 9.4960 10.4826 10.4826 10.4826 10.4826 10.8543 10.8543 10.8543 10.8543 11.1391 11.1391 11.1391 11.1391 11.4190 11.4190 11.4190 11.4190 11.9504 11.9504 11.9504 11.9504 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2555 0.0000 ( 10002 PWs) bands (ev): -4.0724 -4.0724 -4.0703 -4.0703 -3.9486 -3.9486 -3.9460 -3.9460 -2.3034 -2.3034 -2.2926 -2.2926 -2.1982 -2.1982 -2.1829 -2.1829 -1.0836 -1.0836 -1.0733 -1.0733 -1.0478 -1.0478 -1.0444 -1.0444 -1.0009 -1.0009 -0.9883 -0.9883 -0.9882 -0.9882 -0.9802 -0.9802 -0.9417 -0.9417 -0.9402 -0.9402 -0.8947 -0.8947 -0.8506 -0.8506 -0.7996 -0.7996 -0.7526 -0.7526 -0.6682 -0.6682 -0.6560 -0.6560 -0.4377 -0.4377 -0.4232 -0.4232 -0.4155 -0.4155 -0.3816 -0.3816 -0.3304 -0.3304 -0.3283 -0.3283 -0.3006 -0.3006 -0.2959 -0.2959 -0.2640 -0.2640 -0.2565 -0.2565 -0.2495 -0.2495 -0.2291 -0.2291 -0.2173 -0.2173 -0.1964 -0.1964 -0.1917 -0.1917 -0.1210 -0.1210 -0.0943 -0.0943 -0.0770 -0.0770 -0.0610 -0.0610 -0.0099 -0.0099 0.2010 0.2010 0.2858 0.2858 0.3751 0.3751 0.3789 0.3789 2.6287 2.6287 2.6351 2.6351 3.0748 3.0748 3.0881 3.0881 3.9954 3.9954 4.0051 4.0051 4.6512 4.6512 4.6750 4.6750 5.7315 5.7315 5.7639 5.7639 5.9564 5.9564 5.9715 5.9715 6.7182 6.7182 6.7462 6.7462 6.8801 6.8801 6.8988 6.8988 7.0656 7.0656 7.0687 7.0687 7.6074 7.6074 7.6323 7.6323 8.9151 8.9151 8.9227 8.9227 9.2616 9.2616 9.2799 9.2799 10.2384 10.2384 10.2690 10.2690 10.6113 10.6113 10.6251 10.6251 11.0260 11.0260 11.0447 11.0447 11.5078 11.5078 11.6023 11.6023 12.5092 12.5092 12.5425 12.5426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2555 0.2494 ( 10032 PWs) bands (ev): -4.0344 -4.0344 -4.0322 -4.0322 -3.9717 -3.9717 -3.9693 -3.9693 -2.2916 -2.2916 -2.2833 -2.2833 -2.2362 -2.2362 -2.2197 -2.2197 -1.0673 -1.0673 -1.0618 -1.0618 -1.0409 -1.0409 -1.0318 -1.0318 -1.0068 -1.0068 -1.0006 -1.0006 -0.9853 -0.9853 -0.9785 -0.9785 -0.9168 -0.9168 -0.9166 -0.9166 -0.8777 -0.8777 -0.8530 -0.8530 -0.7916 -0.7916 -0.7826 -0.7826 -0.7035 -0.7035 -0.6801 -0.6801 -0.4375 -0.4375 -0.4185 -0.4185 -0.4079 -0.4079 -0.3780 -0.3780 -0.3466 -0.3466 -0.3384 -0.3384 -0.3170 -0.3170 -0.3165 -0.3165 -0.2650 -0.2650 -0.2491 -0.2491 -0.2238 -0.2238 -0.2185 -0.2185 -0.1974 -0.1974 -0.1804 -0.1804 -0.1773 -0.1773 -0.1321 -0.1321 -0.0936 -0.0936 -0.0694 -0.0694 -0.0304 -0.0304 -0.0216 -0.0216 0.1137 0.1137 0.1715 0.1715 0.2293 0.2293 0.2625 0.2625 3.0897 3.0897 3.0903 3.0903 3.3371 3.3371 3.3400 3.3400 4.2967 4.2967 4.3407 4.3407 4.5107 4.5107 4.5273 4.5273 5.2457 5.2457 5.2515 5.2515 5.7847 5.7847 5.8119 5.8119 6.1655 6.1655 6.1725 6.1725 6.5480 6.5480 6.5507 6.5507 7.2897 7.2897 7.2998 7.2998 7.4925 7.4925 7.5403 7.5403 9.2710 9.2710 9.2715 9.2715 9.7365 9.7365 9.7739 9.7739 10.3876 10.3876 10.4165 10.4165 10.4929 10.4929 10.5158 10.5158 11.0057 11.0057 11.0320 11.0320 11.4423 11.4423 11.4791 11.4791 12.3368 12.3368 12.3408 12.3408 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2555-0.2494 ( 10016 PWs) bands (ev): -4.3010 -4.3010 -4.0751 -4.0751 -4.0165 -4.0165 -3.9106 -3.9106 -2.3158 -2.3158 -2.2109 -2.2109 -2.1844 -2.1844 -2.1263 -2.1263 -1.0735 -1.0735 -1.0601 -1.0601 -1.0493 -1.0493 -1.0410 -1.0410 -1.0154 -1.0154 -0.9927 -0.9927 -0.9815 -0.9815 -0.9665 -0.9665 -0.9548 -0.9548 -0.9469 -0.9469 -0.9310 -0.9310 -0.8704 -0.8704 -0.8065 -0.8065 -0.7065 -0.7065 -0.6565 -0.6565 -0.6076 -0.6076 -0.4629 -0.4629 -0.4497 -0.4497 -0.4083 -0.4083 -0.3828 -0.3828 -0.3586 -0.3586 -0.3196 -0.3196 -0.3088 -0.3088 -0.2918 -0.2918 -0.2788 -0.2788 -0.2589 -0.2589 -0.2488 -0.2488 -0.2300 -0.2300 -0.2091 -0.2091 -0.1941 -0.1941 -0.1836 -0.1836 -0.1638 -0.1638 -0.1447 -0.1447 -0.1226 -0.1226 -0.1044 -0.1044 -0.0363 -0.0363 0.4105 0.4105 0.4672 0.4672 0.5564 0.5564 0.6637 0.6637 2.8322 2.8322 3.2426 3.2426 3.2883 3.2883 3.5150 3.5150 3.9207 3.9207 4.2513 4.2513 4.4175 4.4175 4.9648 4.9648 5.1271 5.1271 5.6188 5.6188 5.7550 5.7550 5.8314 5.8314 6.0693 6.0693 6.1882 6.1882 6.3397 6.3397 6.4091 6.4091 6.4455 6.4455 6.8832 6.8832 7.0085 7.0085 7.2700 7.2700 8.9468 8.9468 9.4002 9.4002 9.4654 9.4654 9.6081 9.6081 9.9028 9.9028 10.0263 10.0263 10.3584 10.3584 10.4193 10.4193 10.8995 10.8995 11.2166 11.2166 11.6691 11.6691 11.9323 11.9323 12.0162 12.0162 12.2502 12.2502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2555-0.2494 ( 10028 PWs) bands (ev): -4.2115 -4.2115 -4.0299 -4.0299 -3.9881 -3.9881 -3.9292 -3.9292 -2.3214 -2.3214 -2.2340 -2.2340 -2.2118 -2.2118 -2.1616 -2.1616 -1.0731 -1.0731 -1.0633 -1.0633 -1.0443 -1.0443 -1.0304 -1.0304 -1.0158 -1.0158 -0.9941 -0.9941 -0.9827 -0.9827 -0.9639 -0.9639 -0.9537 -0.9537 -0.9432 -0.9432 -0.9042 -0.9042 -0.8536 -0.8536 -0.8114 -0.8114 -0.7296 -0.7296 -0.6770 -0.6770 -0.6275 -0.6275 -0.4688 -0.4688 -0.4338 -0.4338 -0.4100 -0.4100 -0.3811 -0.3811 -0.3496 -0.3496 -0.3295 -0.3295 -0.3092 -0.3092 -0.3010 -0.3010 -0.2755 -0.2755 -0.2567 -0.2567 -0.2367 -0.2367 -0.2239 -0.2239 -0.2012 -0.2012 -0.1905 -0.1905 -0.1670 -0.1670 -0.1484 -0.1484 -0.1217 -0.1217 -0.1011 -0.1011 -0.0769 -0.0769 -0.0143 -0.0143 0.2012 0.2012 0.3103 0.3103 0.4138 0.4138 0.4918 0.4918 2.8406 2.8406 3.1421 3.1421 3.2881 3.2881 3.5478 3.5478 3.9817 3.9817 4.2529 4.2529 4.7270 4.7270 4.8911 4.8911 5.4405 5.4405 5.5223 5.5223 5.6507 5.6507 5.7342 5.7342 5.8783 5.8783 6.3394 6.3394 6.3872 6.3872 6.5549 6.5549 6.7025 6.7025 6.8443 6.8443 7.1361 7.1361 7.3327 7.3327 8.9353 8.9353 9.2714 9.2714 9.4501 9.4501 10.1027 10.1027 10.1887 10.1887 10.4362 10.4362 10.6747 10.6747 10.7380 10.7380 11.0668 11.0668 11.3533 11.3533 11.6189 11.6189 11.7884 11.7884 11.9045 11.9045 12.3370 12.3371 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2555-0.2494 ( 10032 PWs) bands (ev): -4.0344 -4.0344 -4.0322 -4.0322 -3.9717 -3.9717 -3.9693 -3.9693 -2.2916 -2.2916 -2.2833 -2.2833 -2.2362 -2.2362 -2.2197 -2.2197 -1.0673 -1.0673 -1.0618 -1.0618 -1.0409 -1.0409 -1.0318 -1.0318 -1.0068 -1.0068 -1.0006 -1.0006 -0.9853 -0.9853 -0.9785 -0.9785 -0.9169 -0.9169 -0.9166 -0.9166 -0.8777 -0.8777 -0.8530 -0.8530 -0.7916 -0.7916 -0.7826 -0.7826 -0.7035 -0.7035 -0.6801 -0.6801 -0.4375 -0.4375 -0.4185 -0.4185 -0.4078 -0.4078 -0.3780 -0.3780 -0.3466 -0.3466 -0.3384 -0.3384 -0.3170 -0.3170 -0.3165 -0.3165 -0.2650 -0.2650 -0.2491 -0.2491 -0.2238 -0.2238 -0.2185 -0.2185 -0.1974 -0.1974 -0.1804 -0.1804 -0.1773 -0.1773 -0.1321 -0.1321 -0.0936 -0.0936 -0.0694 -0.0694 -0.0304 -0.0304 -0.0216 -0.0216 0.1137 0.1137 0.1715 0.1715 0.2294 0.2294 0.2625 0.2625 3.0897 3.0897 3.0903 3.0903 3.3371 3.3371 3.3400 3.3400 4.2966 4.2966 4.3407 4.3407 4.5107 4.5107 4.5273 4.5273 5.2457 5.2457 5.2516 5.2516 5.7847 5.7847 5.8119 5.8119 6.1655 6.1655 6.1725 6.1725 6.5481 6.5481 6.5508 6.5508 7.2897 7.2897 7.2998 7.2998 7.4925 7.4925 7.5403 7.5403 9.2710 9.2710 9.2715 9.2715 9.7365 9.7365 9.7738 9.7738 10.3876 10.3876 10.4165 10.4165 10.4929 10.4929 10.5158 10.5158 11.0057 11.0057 11.0320 11.0320 11.4423 11.4423 11.4791 11.4791 12.3368 12.3368 12.3408 12.3408 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.1280 ev ! total energy = -966.58091060 Ry Harris-Foulkes estimate = -966.58091061 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -266.05383152 Ry hartree contribution = 234.26746019 Ry xc contribution = -275.17153026 Ry ewald contribution = -659.62300845 Ry smearing contrib. (-TS) = -0.00000057 Ry convergence has been achieved in 9 iterations Writing output data file CdAs.save init_run : 5.71s CPU 6.04s WALL ( 1 calls) electrons : 170.54s CPU 175.56s WALL ( 1 calls) Called by init_run: wfcinit : 4.29s CPU 4.35s WALL ( 1 calls) potinit : 0.22s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 140.81s CPU 142.03s WALL ( 10 calls) sum_band : 26.14s CPU 28.23s WALL ( 10 calls) v_of_rho : 0.37s CPU 0.40s WALL ( 10 calls) v_h : 0.03s CPU 0.03s WALL ( 10 calls) v_xc : 0.34s CPU 0.37s WALL ( 10 calls) newd : 3.11s CPU 4.94s WALL ( 10 calls) mix_rho : 0.19s CPU 0.19s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.30s WALL ( 315 calls) cegterg : 136.55s CPU 137.65s WALL ( 150 calls) Called by sum_band: sum_band:bec : 1.81s CPU 1.81s WALL ( 150 calls) addusdens : 2.76s CPU 4.70s WALL ( 10 calls) Called by *egterg: h_psi : 66.14s CPU 66.65s WALL ( 705 calls) s_psi : 17.15s CPU 17.14s WALL ( 705 calls) g_psi : 0.12s CPU 0.16s WALL ( 540 calls) cdiaghg : 37.75s CPU 38.30s WALL ( 675 calls) cegterg:over : 7.05s CPU 7.06s WALL ( 540 calls) cegterg:upda : 5.30s CPU 5.31s WALL ( 540 calls) cegterg:last : 1.97s CPU 1.96s WALL ( 150 calls) cdiaghg:chol : 2.47s CPU 2.56s WALL ( 675 calls) cdiaghg:inve : 2.00s CPU 1.95s WALL ( 675 calls) cdiaghg:para : 3.51s CPU 3.58s WALL ( 1350 calls) Called by h_psi: h_psi:vloc : 49.29s CPU 49.84s WALL ( 705 calls) h_psi:vnl : 16.44s CPU 16.45s WALL ( 705 calls) add_vuspsi : 8.34s CPU 8.41s WALL ( 705 calls) General routines calbec : 10.78s CPU 10.74s WALL ( 855 calls) fft : 0.91s CPU 0.91s WALL ( 304 calls) ffts : 0.03s CPU 0.02s WALL ( 80 calls) fftw : 48.66s CPU 49.13s WALL ( 339200 calls) interpolate : 0.23s CPU 0.23s WALL ( 80 calls) Parallel routines fft_scatter : 17.87s CPU 18.14s WALL ( 339584 calls) PWSCF : 3m 1.22s CPU 3m 8.98s WALL This run was terminated on: 19:38: 3 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=