Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:41:18 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 159 79 22 8023 2799 406 Max 160 80 23 8028 2821 409 Sum 5749 2869 793 288909 101189 14649 bravais-lattice index = 14 lattice parameter (alat) = 11.3847 a.u. unit-cell volume = 1043.4107 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 130.00 number of Kohn-Sham states= 156 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 646.0000 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)= 11.384748 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Mn 15.00 54.93800 Mn( 1.00) V 13.00 50.94150 V( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion 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 =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 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 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 288909 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 101189 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.69 Mb ( 712, 156) NL pseudopotentials 1.72 Mb ( 356, 316) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.06 Mb ( 8028) G-vector shells 0.01 Mb ( 1335) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.78 Mb ( 712, 624) Each subspace H/S matrix 0.37 Mb ( 156, 156) Each matrix 1.50 Mb ( 316, 2, 156) Arrays for rho mixing 3.38 Mb ( 27648, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 129.99531, renormalised to 130.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 92.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 24.8 secs total energy = -1232.49609137 Ry Harris-Foulkes estimate = -1252.72675702 Ry estimated scf accuracy < 23.56153551 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 56.1 secs total energy = -1240.72699622 Ry Harris-Foulkes estimate = -1311.43007902 Ry estimated scf accuracy < 245.97713260 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 84.7 secs total energy = -1256.83042245 Ry Harris-Foulkes estimate = -1257.13019268 Ry estimated scf accuracy < 48.31965861 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.2 total cpu time spent up to now is 98.2 secs total energy = -1251.65278619 Ry Harris-Foulkes estimate = -1256.87620236 Ry estimated scf accuracy < 47.21475660 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 112.7 secs total energy = -1251.52995899 Ry Harris-Foulkes estimate = -1252.50800418 Ry estimated scf accuracy < 21.61945855 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.1 total cpu time spent up to now is 126.1 secs total energy = -1252.13130982 Ry Harris-Foulkes estimate = -1251.69815804 Ry estimated scf accuracy < 7.18773186 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-03, avg # of iterations = 2.0 total cpu time spent up to now is 140.5 secs total energy = -1250.55835799 Ry Harris-Foulkes estimate = -1252.37313730 Ry estimated scf accuracy < 20.23842495 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-03, avg # of iterations = 2.9 total cpu time spent up to now is 155.4 secs total energy = -1251.40756060 Ry Harris-Foulkes estimate = -1251.70512448 Ry estimated scf accuracy < 9.38132364 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-03, avg # of iterations = 1.0 total cpu time spent up to now is 168.7 secs total energy = -1251.54676801 Ry Harris-Foulkes estimate = -1251.54941308 Ry estimated scf accuracy < 0.43958800 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 7.4 total cpu time spent up to now is 194.7 secs total energy = -1251.74807092 Ry Harris-Foulkes estimate = -1251.67264903 Ry estimated scf accuracy < 2.45162983 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 1.0 total cpu time spent up to now is 208.1 secs total energy = -1252.16167977 Ry Harris-Foulkes estimate = -1251.78686331 Ry estimated scf accuracy < 10.70953455 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 1.4 total cpu time spent up to now is 221.7 secs total energy = -1251.10001536 Ry Harris-Foulkes estimate = -1252.32104248 Ry estimated scf accuracy < 29.76974652 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 3.8 total cpu time spent up to now is 238.2 secs total energy = -1251.63388203 Ry Harris-Foulkes estimate = -1251.62670618 Ry estimated scf accuracy < 0.13490002 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 5.5 total cpu time spent up to now is 256.1 secs total energy = -1251.62423647 Ry Harris-Foulkes estimate = -1251.64556054 Ry estimated scf accuracy < 0.52900831 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 2.4 total cpu time spent up to now is 270.5 secs total energy = -1251.64710365 Ry Harris-Foulkes estimate = -1251.64820281 Ry estimated scf accuracy < 0.39977361 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 1.0 total cpu time spent up to now is 283.9 secs total energy = -1251.65931747 Ry Harris-Foulkes estimate = -1251.64778127 Ry estimated scf accuracy < 0.47238866 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 1.0 total cpu time spent up to now is 297.2 secs total energy = -1251.65620150 Ry Harris-Foulkes estimate = -1251.66624240 Ry estimated scf accuracy < 1.60860536 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 1.0 total cpu time spent up to now is 310.5 secs total energy = -1251.57609255 Ry Harris-Foulkes estimate = -1251.65713282 Ry estimated scf accuracy < 1.35781919 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 5.9 total cpu time spent up to now is 331.3 secs total energy = -1251.61618995 Ry Harris-Foulkes estimate = -1251.63665431 Ry estimated scf accuracy < 0.06936458 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-05, avg # of iterations = 2.7 total cpu time spent up to now is 346.0 secs total energy = -1251.61901828 Ry Harris-Foulkes estimate = -1251.62200035 Ry estimated scf accuracy < 0.02010086 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.55E-05, avg # of iterations = 5.4 total cpu time spent up to now is 368.3 secs total energy = -1251.62502843 Ry Harris-Foulkes estimate = -1251.62716746 Ry estimated scf accuracy < 0.00897864 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 1.9 total cpu time spent up to now is 382.4 secs total energy = -1251.62552030 Ry Harris-Foulkes estimate = -1251.62566239 Ry estimated scf accuracy < 0.00258126 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-06, avg # of iterations = 4.8 total cpu time spent up to now is 403.1 secs total energy = -1251.62601040 Ry Harris-Foulkes estimate = -1251.62604101 Ry estimated scf accuracy < 0.00045837 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-07, avg # of iterations = 1.4 total cpu time spent up to now is 416.8 secs total energy = -1251.62603522 Ry Harris-Foulkes estimate = -1251.62603367 Ry estimated scf accuracy < 0.00001782 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 5.1 total cpu time spent up to now is 443.8 secs total energy = -1251.62604557 Ry Harris-Foulkes estimate = -1251.62605353 Ry estimated scf accuracy < 0.00009314 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 1.0 total cpu time spent up to now is 457.1 secs total energy = -1251.62603945 Ry Harris-Foulkes estimate = -1251.62604622 Ry estimated scf accuracy < 0.00006557 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 4.0 total cpu time spent up to now is 475.4 secs total energy = -1251.62603896 Ry Harris-Foulkes estimate = -1251.62604202 Ry estimated scf accuracy < 0.00002596 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 1.0 total cpu time spent up to now is 488.8 secs total energy = -1251.62603764 Ry Harris-Foulkes estimate = -1251.62604025 Ry estimated scf accuracy < 0.00003126 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 1.2 total cpu time spent up to now is 502.3 secs total energy = -1251.62603621 Ry Harris-Foulkes estimate = -1251.62603849 Ry estimated scf accuracy < 0.00000823 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-09, avg # of iterations = 6.1 total cpu time spent up to now is 522.7 secs total energy = -1251.62603806 Ry Harris-Foulkes estimate = -1251.62603833 Ry estimated scf accuracy < 0.00000095 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-10, avg # of iterations = 4.7 total cpu time spent up to now is 542.6 secs total energy = -1251.62603826 Ry Harris-Foulkes estimate = -1251.62603829 Ry estimated scf accuracy < 0.00000013 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.96E-11, avg # of iterations = 4.2 total cpu time spent up to now is 560.2 secs total energy = -1251.62603828 Ry Harris-Foulkes estimate = -1251.62603829 Ry estimated scf accuracy < 0.00000005 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-11, avg # of iterations = 3.6 total cpu time spent up to now is 576.9 secs total energy = -1251.62603829 Ry Harris-Foulkes estimate = -1251.62603829 Ry estimated scf accuracy < 0.00000002 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-11, avg # of iterations = 2.7 total cpu time spent up to now is 592.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12627 PWs) bands (ev): -66.4522 -66.4522 -66.4422 -66.4422 -53.1630 -53.1630 -53.1294 -53.1294 -53.1294 -53.1294 -53.1294 -53.1294 -36.2502 -36.2502 -36.2478 -36.2478 -35.0520 -35.0520 -35.0520 -35.0520 -35.0492 -35.0492 -35.0492 -35.0492 -27.6374 -27.6374 -27.5871 -27.5871 -27.5871 -27.5871 -27.4902 -27.4902 -26.8544 -26.8544 -26.8260 -26.8260 -26.7644 -26.7644 -26.7644 -26.7644 -26.6555 -26.6555 -26.6555 -26.6555 -26.6401 -26.6401 -26.6401 -26.6401 -8.6397 -8.6397 -7.6115 -7.6115 -7.6084 -7.6084 -7.6084 -7.6084 -7.4411 -7.4411 -7.2674 -7.2674 -7.2660 -7.2660 -7.2660 -7.2660 3.5714 3.5714 4.5245 4.5245 4.5294 4.5294 4.5294 4.5294 5.1350 5.1350 5.5172 5.5172 5.5172 5.5172 5.8611 5.8611 5.8611 5.8611 6.3839 6.3839 6.3949 6.3949 6.3949 6.3949 6.5651 6.5651 6.5753 6.5753 6.5754 6.5754 6.9392 6.9392 6.9393 6.9393 6.9484 6.9484 7.7218 7.7218 7.7492 7.7492 7.7492 7.7492 8.0363 8.0363 8.0639 8.0639 8.0639 8.0639 10.7825 10.7825 10.7825 10.7825 12.0133 12.0133 12.0133 12.0133 12.0663 12.0663 12.1055 12.1055 12.1076 12.1076 12.1076 12.1076 12.1750 12.1750 12.1750 12.1750 12.4704 12.4704 12.4704 12.4704 12.4861 12.4861 12.9493 12.9493 12.9493 12.9493 12.9607 12.9607 12.9689 12.9689 12.9832 12.9832 12.9832 12.9832 13.0275 13.0275 13.0276 13.0276 13.0776 13.0776 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 0.9957 0.9957 0.9957 0.9957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 12612 PWs) bands (ev): -66.4487 -66.4487 -66.4448 -66.4448 -53.1606 -53.1606 -53.1317 -53.1317 -53.1294 -53.1294 -53.1294 -53.1294 -36.2500 -36.2500 -36.2480 -36.2480 -35.0519 -35.0519 -35.0516 -35.0516 -35.0495 -35.0495 -35.0491 -35.0491 -27.6292 -27.6292 -27.5862 -27.5862 -27.5823 -27.5823 -27.4964 -27.4964 -26.8510 -26.8510 -26.8199 -26.8199 -26.7652 -26.7652 -26.7547 -26.7547 -26.6693 -26.6693 -26.6612 -26.6612 -26.6455 -26.6455 -26.6437 -26.6437 -8.5489 -8.5489 -7.6364 -7.6364 -7.5894 -7.5894 -7.5861 -7.5861 -7.4927 -7.4927 -7.3003 -7.3003 -7.2891 -7.2891 -7.2888 -7.2888 3.7575 3.7575 4.6663 4.6663 4.6694 4.6694 4.7138 4.7138 5.1206 5.1206 5.4905 5.4905 5.4918 5.4918 5.8056 5.8056 5.8066 5.8066 6.3483 6.3483 6.4416 6.4416 6.4465 6.4465 6.4934 6.4934 6.5030 6.5030 6.5034 6.5034 6.7891 6.7891 6.9579 6.9579 6.9690 6.9690 7.5621 7.5621 7.5816 7.5816 7.6609 7.6609 7.8397 7.8397 8.0092 8.0092 8.0301 8.0301 11.0218 11.0218 11.0222 11.0222 11.8655 11.8655 12.0074 12.0074 12.0141 12.0141 12.0477 12.0477 12.0679 12.0679 12.1085 12.1085 12.1789 12.1789 12.2127 12.2127 12.4471 12.4471 12.4572 12.4572 12.4866 12.4866 12.8957 12.8957 12.9065 12.9065 12.9347 12.9347 12.9411 12.9411 12.9530 12.9530 12.9676 12.9676 13.0768 13.0768 13.0940 13.0940 13.2082 13.2082 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 0.9943 0.9943 0.9355 0.9355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4899 ( 12632 PWs) bands (ev): -66.4482 -66.4482 -66.4471 -66.4471 -53.1557 -53.1557 -53.1367 -53.1367 -53.1294 -53.1294 -53.1294 -53.1294 -36.2497 -36.2497 -36.2484 -36.2484 -35.0521 -35.0521 -35.0510 -35.0510 -35.0501 -35.0501 -35.0491 -35.0491 -27.6171 -27.6171 -27.5847 -27.5847 -27.5682 -27.5682 -27.5113 -27.5113 -26.8506 -26.8506 -26.7950 -26.7950 -26.7690 -26.7690 -26.7307 -26.7307 -26.7026 -26.7026 -26.6841 -26.6841 -26.6486 -26.6486 -26.6458 -26.6458 -8.3409 -8.3409 -7.7817 -7.7817 -7.5686 -7.5686 -7.5461 -7.5461 -7.5400 -7.5400 -7.3367 -7.3367 -7.3334 -7.3334 -7.3219 -7.3219 4.1830 4.1830 4.9341 4.9341 4.9674 4.9674 4.9703 4.9703 5.1625 5.1625 5.4807 5.4807 5.4812 5.4812 5.6601 5.6601 5.6641 5.6641 6.3167 6.3167 6.4024 6.4024 6.4051 6.4051 6.4122 6.4122 6.4693 6.4693 6.4724 6.4724 6.5558 6.5558 6.8715 6.8715 6.8867 6.8867 6.9116 6.9116 7.3826 7.3826 7.4015 7.4015 7.9821 7.9821 7.9973 7.9973 8.0193 8.0193 11.4704 11.4704 11.4834 11.4834 11.4866 11.4866 11.8758 11.8758 11.8892 11.8892 11.9115 11.9115 11.9273 11.9273 12.1434 12.1434 12.2731 12.2731 12.3271 12.3271 12.4157 12.4157 12.4477 12.4477 12.7313 12.7313 12.8124 12.8124 12.8429 12.8429 12.8939 12.8939 12.9118 12.9118 12.9245 12.9245 12.9623 12.9623 13.1310 13.1310 13.1331 13.1331 13.2010 13.2010 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 0.9996 0.9996 0.1464 0.1464 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0816 ( 12612 PWs) bands (ev): -66.4487 -66.4487 -66.4448 -66.4448 -53.1606 -53.1606 -53.1317 -53.1317 -53.1294 -53.1294 -53.1294 -53.1294 -36.2500 -36.2500 -36.2480 -36.2480 -35.0519 -35.0519 -35.0516 -35.0516 -35.0495 -35.0495 -35.0491 -35.0491 -27.6292 -27.6292 -27.5862 -27.5862 -27.5823 -27.5823 -27.4964 -27.4964 -26.8510 -26.8510 -26.8199 -26.8199 -26.7652 -26.7652 -26.7547 -26.7547 -26.6693 -26.6693 -26.6612 -26.6612 -26.6455 -26.6455 -26.6437 -26.6437 -8.5489 -8.5489 -7.6364 -7.6364 -7.5894 -7.5894 -7.5861 -7.5861 -7.4927 -7.4927 -7.3003 -7.3003 -7.2891 -7.2891 -7.2888 -7.2888 3.7575 3.7575 4.6663 4.6663 4.6694 4.6694 4.7138 4.7138 5.1206 5.1206 5.4905 5.4905 5.4918 5.4918 5.8056 5.8056 5.8066 5.8066 6.3482 6.3482 6.4416 6.4416 6.4465 6.4465 6.4934 6.4934 6.5030 6.5030 6.5034 6.5034 6.7891 6.7891 6.9579 6.9579 6.9690 6.9690 7.5621 7.5621 7.5816 7.5816 7.6609 7.6609 7.8397 7.8397 8.0092 8.0092 8.0301 8.0301 11.0218 11.0218 11.0222 11.0222 11.8655 11.8655 12.0074 12.0074 12.0141 12.0141 12.0477 12.0477 12.0679 12.0679 12.1086 12.1086 12.1789 12.1789 12.2127 12.2127 12.4471 12.4471 12.4572 12.4572 12.4866 12.4866 12.8957 12.8957 12.9065 12.9065 12.9347 12.9347 12.9411 12.9411 12.9530 12.9530 12.9676 12.9676 13.0768 13.0768 13.0940 13.0940 13.2082 13.2082 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 0.9943 0.9943 0.9355 0.9355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1633 ( 12603 PWs) bands (ev): -66.4466 -66.4466 -66.4462 -66.4462 -53.1598 -53.1598 -53.1326 -53.1326 -53.1294 -53.1294 -53.1294 -53.1294 -36.2499 -36.2499 -36.2481 -36.2481 -35.0517 -35.0517 -35.0517 -35.0517 -35.0494 -35.0494 -35.0493 -35.0493 -27.6259 -27.6259 -27.5875 -27.5875 -27.5794 -27.5794 -27.4987 -27.4987 -26.8475 -26.8475 -26.8216 -26.8216 -26.7589 -26.7589 -26.7570 -26.7570 -26.6712 -26.6712 -26.6615 -26.6615 -26.6503 -26.6503 -26.6456 -26.6456 -8.5183 -8.5183 -7.6516 -7.6516 -7.5784 -7.5784 -7.5782 -7.5782 -7.4899 -7.4899 -7.3211 -7.3211 -7.3014 -7.3014 -7.3006 -7.3006 3.8158 3.8158 4.6816 4.6816 4.7573 4.7573 4.7590 4.7590 5.1199 5.1199 5.3832 5.3832 5.6191 5.6191 5.6570 5.6570 5.9281 5.9281 6.2570 6.2570 6.2602 6.2602 6.5108 6.5108 6.5139 6.5139 6.5502 6.5502 6.6131 6.6131 6.8992 6.8992 6.9019 6.9019 6.9159 6.9159 7.3600 7.3600 7.5908 7.5908 7.6911 7.6911 7.6950 7.6950 8.0240 8.0240 8.0300 8.0300 10.9683 10.9683 11.2203 11.2203 11.8682 11.8682 11.9800 11.9800 12.0583 12.0583 12.0838 12.0838 12.1050 12.1050 12.1267 12.1267 12.1547 12.1547 12.2084 12.2084 12.2748 12.2748 12.2774 12.2774 12.5592 12.5592 12.9040 12.9040 12.9047 12.9047 12.9357 12.9357 12.9362 12.9362 12.9468 12.9468 12.9911 12.9911 13.0521 13.0521 13.2083 13.2083 13.2180 13.2180 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 0.9999 0.9999 0.9990 0.9990 0.9523 0.9523 0.1315 0.1315 0.1110 0.1110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.4082 ( 12616 PWs) bands (ev): -66.4474 -66.4474 -66.4467 -66.4467 -53.1552 -53.1552 -53.1372 -53.1372 -53.1294 -53.1294 -53.1294 -53.1294 -36.2496 -36.2496 -36.2484 -36.2484 -35.0519 -35.0519 -35.0512 -35.0512 -35.0499 -35.0499 -35.0492 -35.0492 -27.6139 -27.6139 -27.5870 -27.5870 -27.5673 -27.5673 -27.5120 -27.5120 -26.8452 -26.8452 -26.8062 -26.8062 -26.7614 -26.7614 -26.7349 -26.7349 -26.6997 -26.6997 -26.6737 -26.6737 -26.6583 -26.6583 -26.6482 -26.6482 -8.3395 -8.3395 -7.7552 -7.7552 -7.5641 -7.5641 -7.5410 -7.5410 -7.5347 -7.5347 -7.3654 -7.3654 -7.3452 -7.3452 -7.3265 -7.3265 4.1662 4.1662 4.8985 4.8985 5.0222 5.0222 5.0334 5.0334 5.0983 5.0983 5.4041 5.4041 5.4814 5.4814 5.6442 5.6442 5.8205 5.8205 6.1208 6.1208 6.2745 6.2745 6.4578 6.4578 6.4601 6.4601 6.5410 6.5410 6.6029 6.6029 6.7525 6.7525 6.7992 6.7992 6.8485 6.8485 7.0676 7.0676 7.1411 7.1411 7.7177 7.7177 7.7295 7.7295 7.8446 7.8446 8.0584 8.0584 11.2982 11.2982 11.6012 11.6012 11.6492 11.6492 11.7694 11.7694 11.9417 11.9417 11.9751 11.9751 12.0677 12.0677 12.1722 12.1722 12.2031 12.2031 12.2652 12.2652 12.3340 12.3340 12.3734 12.3734 12.5160 12.5160 12.7696 12.7696 12.8294 12.8294 12.9146 12.9146 12.9395 12.9395 12.9592 12.9592 13.0335 13.0335 13.1071 13.1071 13.2380 13.2380 13.2566 13.2566 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 0.9965 0.9965 0.9670 0.9670 0.2349 0.2349 0.0019 0.0019 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 12603 PWs) bands (ev): -66.4472 -66.4472 -66.4459 -66.4459 -53.1527 -53.1527 -53.1397 -53.1397 -53.1294 -53.1294 -53.1294 -53.1294 -36.2494 -36.2494 -36.2486 -36.2486 -35.0520 -35.0520 -35.0506 -35.0506 -35.0504 -35.0504 -35.0491 -35.0491 -27.6102 -27.6102 -27.5861 -27.5861 -27.5595 -27.5595 -27.5203 -27.5203 -26.8476 -26.8476 -26.7851 -26.7851 -26.7717 -26.7717 -26.7178 -26.7178 -26.7162 -26.7162 -26.6862 -26.6862 -26.6603 -26.6603 -26.6480 -26.6480 -8.2254 -8.2254 -7.8477 -7.8477 -7.5798 -7.5798 -7.5571 -7.5571 -7.5165 -7.5165 -7.3651 -7.3651 -7.3605 -7.3605 -7.3319 -7.3319 4.4011 4.4011 4.8682 4.8682 5.1354 5.1354 5.1535 5.1535 5.2190 5.2190 5.4420 5.4420 5.5087 5.5087 5.6369 5.6369 5.6633 5.6633 6.0795 6.0795 6.2060 6.2060 6.2973 6.2973 6.3937 6.3937 6.4051 6.4051 6.5450 6.5450 6.7454 6.7454 6.7615 6.7615 6.8183 6.8183 7.0676 7.0676 7.3705 7.3705 7.4340 7.4340 7.7708 7.7708 7.8144 7.8144 8.0329 8.0329 11.4318 11.4318 11.6448 11.6448 11.7232 11.7232 11.7711 11.7711 11.8569 11.8569 11.8965 11.8965 12.0311 12.0311 12.0752 12.0752 12.2400 12.2400 12.2932 12.2932 12.3676 12.3676 12.5391 12.5391 12.5944 12.5944 12.6678 12.6678 12.7020 12.7020 12.8972 12.8972 12.9670 12.9670 13.0284 13.0284 13.1099 13.1099 13.1551 13.1551 13.1689 13.1689 13.1978 13.1978 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 0.6608 0.6608 0.0377 0.0377 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.3266 ( 12618 PWs) bands (ev): -66.4474 -66.4474 -66.4469 -66.4469 -53.1572 -53.1572 -53.1352 -53.1352 -53.1294 -53.1294 -53.1294 -53.1294 -36.2497 -36.2497 -36.2483 -36.2483 -35.0519 -35.0519 -35.0513 -35.0513 -35.0498 -35.0498 -35.0491 -35.0491 -27.6190 -27.6190 -27.5860 -27.5860 -27.5733 -27.5733 -27.5062 -27.5062 -26.8484 -26.8484 -26.8080 -26.8080 -26.7656 -26.7656 -26.7406 -26.7406 -26.6917 -26.6917 -26.6657 -26.6657 -26.6560 -26.6560 -26.6462 -26.6462 -8.4134 -8.4134 -7.6950 -7.6950 -7.5791 -7.5791 -7.5572 -7.5572 -7.5410 -7.5410 -7.3526 -7.3526 -7.3198 -7.3198 -7.3015 -7.3015 4.0284 4.0284 4.8509 4.8509 4.8856 4.8856 4.9705 4.9705 5.0936 5.0936 5.4255 5.4255 5.5202 5.5202 5.6864 5.6864 5.6948 5.6948 6.2992 6.2992 6.3306 6.3306 6.3721 6.3721 6.4203 6.4203 6.6084 6.6084 6.6319 6.6319 6.6627 6.6627 6.9012 6.9012 6.9560 6.9560 6.9723 6.9723 7.5356 7.5356 7.6733 7.6733 7.7990 7.7990 7.8497 7.8497 7.9868 7.9868 11.2408 11.2408 11.4103 11.4103 11.6577 11.6577 11.8723 11.8723 11.9099 11.9099 12.0324 12.0324 12.0582 12.0582 12.1133 12.1133 12.2084 12.2084 12.2863 12.2863 12.3157 12.3157 12.4803 12.4803 12.5968 12.5968 12.7871 12.7871 12.8577 12.8577 12.8749 12.8749 12.9620 12.9620 12.9882 12.9882 13.0143 13.0143 13.0342 13.0342 13.2171 13.2171 13.2237 13.2237 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 0.9523 0.9523 0.0611 0.0611 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1633 ( 12632 PWs) bands (ev): -66.4482 -66.4482 -66.4471 -66.4471 -53.1557 -53.1557 -53.1367 -53.1367 -53.1294 -53.1294 -53.1294 -53.1294 -36.2497 -36.2497 -36.2484 -36.2484 -35.0521 -35.0521 -35.0510 -35.0510 -35.0501 -35.0501 -35.0491 -35.0491 -27.6171 -27.6171 -27.5847 -27.5847 -27.5682 -27.5682 -27.5113 -27.5113 -26.8506 -26.8506 -26.7950 -26.7950 -26.7690 -26.7690 -26.7307 -26.7307 -26.7026 -26.7026 -26.6841 -26.6841 -26.6486 -26.6486 -26.6458 -26.6458 -8.3409 -8.3409 -7.7817 -7.7817 -7.5686 -7.5686 -7.5461 -7.5461 -7.5400 -7.5400 -7.3367 -7.3367 -7.3334 -7.3334 -7.3219 -7.3219 4.1830 4.1830 4.9341 4.9341 4.9674 4.9674 4.9703 4.9703 5.1625 5.1625 5.4807 5.4807 5.4812 5.4812 5.6601 5.6601 5.6641 5.6641 6.3167 6.3167 6.4024 6.4024 6.4051 6.4051 6.4122 6.4122 6.4693 6.4693 6.4724 6.4724 6.5558 6.5558 6.8715 6.8715 6.8867 6.8867 6.9116 6.9116 7.3826 7.3826 7.4016 7.4016 7.9821 7.9821 7.9973 7.9973 8.0193 8.0193 11.4704 11.4704 11.4834 11.4834 11.4866 11.4866 11.8758 11.8758 11.8892 11.8892 11.9115 11.9115 11.9273 11.9273 12.1434 12.1434 12.2731 12.2731 12.3271 12.3271 12.4157 12.4157 12.4477 12.4477 12.7313 12.7313 12.8124 12.8124 12.8429 12.8429 12.8939 12.8939 12.9118 12.9118 12.9245 12.9245 12.9623 12.9623 13.1310 13.1310 13.1331 13.1331 13.2010 13.2010 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 0.9996 0.9996 0.1464 0.1464 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.0816 ( 12616 PWs) bands (ev): -66.4474 -66.4474 -66.4467 -66.4467 -53.1552 -53.1552 -53.1372 -53.1372 -53.1294 -53.1294 -53.1294 -53.1294 -36.2496 -36.2496 -36.2484 -36.2484 -35.0519 -35.0519 -35.0512 -35.0512 -35.0499 -35.0499 -35.0492 -35.0492 -27.6139 -27.6139 -27.5870 -27.5870 -27.5673 -27.5673 -27.5120 -27.5120 -26.8452 -26.8452 -26.8062 -26.8062 -26.7614 -26.7614 -26.7349 -26.7349 -26.6997 -26.6997 -26.6737 -26.6737 -26.6583 -26.6583 -26.6482 -26.6482 -8.3395 -8.3395 -7.7552 -7.7552 -7.5641 -7.5641 -7.5410 -7.5410 -7.5347 -7.5347 -7.3654 -7.3654 -7.3452 -7.3452 -7.3265 -7.3265 4.1662 4.1662 4.8985 4.8985 5.0222 5.0222 5.0334 5.0334 5.0983 5.0983 5.4041 5.4041 5.4814 5.4814 5.6442 5.6442 5.8205 5.8205 6.1208 6.1208 6.2745 6.2745 6.4578 6.4578 6.4601 6.4601 6.5410 6.5410 6.6029 6.6029 6.7525 6.7525 6.7992 6.7992 6.8485 6.8485 7.0677 7.0677 7.1411 7.1411 7.7177 7.7177 7.7295 7.7295 7.8446 7.8446 8.0584 8.0584 11.2982 11.2982 11.6012 11.6012 11.6492 11.6492 11.7694 11.7694 11.9417 11.9417 11.9751 11.9751 12.0677 12.0677 12.1722 12.1722 12.2031 12.2031 12.2652 12.2652 12.3340 12.3340 12.3734 12.3734 12.5160 12.5160 12.7696 12.7696 12.8294 12.8294 12.9146 12.9146 12.9395 12.9395 12.9592 12.9592 13.0335 13.0335 13.1071 13.1071 13.2380 13.2380 13.2566 13.2566 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 0.9965 0.9965 0.9670 0.9670 0.2348 0.2348 0.0019 0.0019 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 12619 PWs) bands (ev): -66.4475 -66.4475 -66.4471 -66.4471 -53.1514 -53.1514 -53.1410 -53.1410 -53.1294 -53.1294 -53.1294 -53.1294 -36.2494 -36.2494 -36.2487 -36.2487 -35.0516 -35.0516 -35.0515 -35.0515 -35.0495 -35.0495 -35.0495 -35.0495 -27.6043 -27.6043 -27.5913 -27.5913 -27.5557 -27.5557 -27.5231 -27.5231 -26.8308 -26.8308 -26.8189 -26.8189 -26.7414 -26.7414 -26.7332 -26.7332 -26.7062 -26.7062 -26.6918 -26.6918 -26.6578 -26.6578 -26.6550 -26.6550 -8.2119 -8.2119 -7.8665 -7.8665 -7.5085 -7.5085 -7.4992 -7.4992 -7.4959 -7.4959 -7.4325 -7.4325 -7.3883 -7.3883 -7.3852 -7.3852 4.3758 4.3758 4.8580 4.8580 4.9788 4.9788 5.2270 5.2270 5.2370 5.2370 5.2373 5.2373 5.5727 5.5727 5.9040 5.9040 6.0556 6.0556 6.0771 6.0771 6.0793 6.0793 6.3846 6.3846 6.3877 6.3877 6.3981 6.3981 6.4926 6.4926 6.7212 6.7212 6.8287 6.8287 6.8292 6.8292 7.0067 7.0067 7.1740 7.1740 7.3731 7.3731 7.3753 7.3753 8.1258 8.1258 8.1265 8.1265 11.3922 11.3922 11.5947 11.5947 11.7257 11.7257 11.9188 11.9188 11.9251 11.9251 11.9288 11.9288 11.9984 11.9984 12.0613 12.0613 12.1365 12.1365 12.3260 12.3260 12.3500 12.3500 12.3933 12.3933 12.4305 12.4305 12.6380 12.6380 12.8968 12.8968 12.9125 12.9125 12.9290 12.9290 12.9330 12.9330 12.9607 12.9607 13.1591 13.1591 13.2948 13.2948 13.2969 13.2969 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 0.9997 0.9997 0.0035 0.0035 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.6532 ( 12632 PWs) bands (ev): -66.4479 -66.4479 -66.4478 -66.4478 -53.1478 -53.1478 -53.1446 -53.1446 -53.1294 -53.1294 -53.1294 -53.1294 -36.2491 -36.2491 -36.2489 -36.2489 -35.0519 -35.0519 -35.0510 -35.0510 -35.0501 -35.0501 -35.0492 -35.0492 -27.6015 -27.6015 -27.5909 -27.5909 -27.5451 -27.5451 -27.5343 -27.5343 -26.8391 -26.8391 -26.7997 -26.7997 -26.7523 -26.7523 -26.7233 -26.7233 -26.7077 -26.7077 -26.6960 -26.6960 -26.6686 -26.6686 -26.6515 -26.6515 -8.0680 -8.0680 -7.9808 -7.9808 -7.5710 -7.5710 -7.5180 -7.5180 -7.4750 -7.4750 -7.4088 -7.4088 -7.3934 -7.3934 -7.3805 -7.3805 4.6604 4.6604 4.7224 4.7224 5.0621 5.0621 5.1048 5.1048 5.3177 5.3177 5.5268 5.5268 5.7693 5.7693 5.8040 5.8040 5.8092 5.8092 5.8217 5.8217 6.1551 6.1551 6.2792 6.2792 6.3304 6.3304 6.3889 6.3889 6.4412 6.4412 6.5239 6.5239 6.7673 6.7673 7.0474 7.0474 7.0605 7.0605 7.2939 7.2939 7.3023 7.3023 7.4853 7.4853 7.8913 7.8913 8.1108 8.1108 11.4464 11.4464 11.6343 11.6343 11.7613 11.7613 11.7791 11.7791 11.8549 11.8549 11.9225 11.9225 12.0840 12.0840 12.1189 12.1189 12.2514 12.2514 12.3283 12.3283 12.3524 12.3524 12.4013 12.4013 12.4715 12.4715 12.5142 12.5142 12.7352 12.7352 12.9059 12.9059 12.9581 12.9581 13.0227 13.0227 13.0764 13.0764 13.1618 13.1618 13.2488 13.2488 13.2750 13.2750 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 0.9999 0.9999 0.4572 0.4572 0.0029 0.0029 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 12603 PWs) bands (ev): -66.4472 -66.4472 -66.4459 -66.4459 -53.1527 -53.1527 -53.1397 -53.1397 -53.1294 -53.1294 -53.1294 -53.1294 -36.2494 -36.2494 -36.2486 -36.2486 -35.0520 -35.0520 -35.0506 -35.0506 -35.0504 -35.0504 -35.0491 -35.0491 -27.6102 -27.6102 -27.5861 -27.5861 -27.5595 -27.5595 -27.5203 -27.5203 -26.8476 -26.8476 -26.7851 -26.7851 -26.7717 -26.7717 -26.7178 -26.7178 -26.7162 -26.7162 -26.6861 -26.6861 -26.6603 -26.6603 -26.6480 -26.6480 -8.2254 -8.2254 -7.8477 -7.8477 -7.5798 -7.5798 -7.5571 -7.5571 -7.5165 -7.5165 -7.3651 -7.3651 -7.3605 -7.3605 -7.3320 -7.3320 4.4011 4.4011 4.8682 4.8682 5.1354 5.1354 5.1535 5.1535 5.2190 5.2190 5.4420 5.4420 5.5087 5.5087 5.6369 5.6369 5.6633 5.6633 6.0795 6.0795 6.2060 6.2060 6.2973 6.2973 6.3937 6.3937 6.4051 6.4051 6.5450 6.5450 6.7454 6.7454 6.7615 6.7615 6.8182 6.8182 7.0676 7.0676 7.3705 7.3705 7.4340 7.4340 7.7708 7.7708 7.8144 7.8144 8.0329 8.0329 11.4318 11.4318 11.6448 11.6448 11.7232 11.7232 11.7711 11.7711 11.8569 11.8569 11.8965 11.8965 12.0311 12.0311 12.0752 12.0752 12.2400 12.2400 12.2932 12.2932 12.3676 12.3676 12.5391 12.5391 12.5944 12.5944 12.6678 12.6678 12.7020 12.7020 12.8972 12.8972 12.9670 12.9670 13.0284 13.0284 13.1099 13.1099 13.1551 13.1551 13.1689 13.1689 13.1978 13.1978 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 0.6608 0.6608 0.0377 0.0377 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.2449 ( 12616 PWs) bands (ev): -66.4474 -66.4474 -66.4467 -66.4467 -53.1552 -53.1552 -53.1372 -53.1372 -53.1294 -53.1294 -53.1294 -53.1294 -36.2496 -36.2496 -36.2484 -36.2484 -35.0519 -35.0519 -35.0512 -35.0512 -35.0499 -35.0499 -35.0492 -35.0492 -27.6139 -27.6139 -27.5870 -27.5870 -27.5673 -27.5673 -27.5120 -27.5120 -26.8452 -26.8452 -26.8062 -26.8062 -26.7614 -26.7614 -26.7349 -26.7349 -26.6997 -26.6997 -26.6737 -26.6737 -26.6583 -26.6583 -26.6482 -26.6482 -8.3395 -8.3395 -7.7552 -7.7552 -7.5641 -7.5641 -7.5410 -7.5410 -7.5347 -7.5347 -7.3654 -7.3654 -7.3452 -7.3452 -7.3265 -7.3265 4.1662 4.1662 4.8985 4.8985 5.0222 5.0222 5.0334 5.0334 5.0983 5.0983 5.4041 5.4041 5.4814 5.4814 5.6442 5.6442 5.8205 5.8205 6.1208 6.1208 6.2745 6.2745 6.4578 6.4578 6.4601 6.4601 6.5410 6.5410 6.6029 6.6029 6.7526 6.7526 6.7992 6.7992 6.8485 6.8485 7.0676 7.0676 7.1411 7.1411 7.7177 7.7177 7.7295 7.7295 7.8446 7.8446 8.0584 8.0584 11.2982 11.2982 11.6012 11.6012 11.6492 11.6492 11.7694 11.7694 11.9417 11.9417 11.9751 11.9751 12.0677 12.0677 12.1722 12.1722 12.2031 12.2031 12.2652 12.2652 12.3340 12.3340 12.3734 12.3734 12.5160 12.5160 12.7696 12.7696 12.8294 12.8294 12.9146 12.9146 12.9395 12.9395 12.9592 12.9592 13.0335 13.0335 13.1071 13.1071 13.2380 13.2380 13.2566 13.2566 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 0.9965 0.9965 0.9670 0.9670 0.2349 0.2349 0.0019 0.0019 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 12618 PWs) bands (ev): -66.4474 -66.4474 -66.4469 -66.4469 -53.1572 -53.1572 -53.1352 -53.1352 -53.1294 -53.1294 -53.1294 -53.1294 -36.2497 -36.2497 -36.2483 -36.2483 -35.0519 -35.0519 -35.0513 -35.0513 -35.0498 -35.0498 -35.0491 -35.0491 -27.6190 -27.6190 -27.5860 -27.5860 -27.5733 -27.5733 -27.5062 -27.5062 -26.8484 -26.8484 -26.8080 -26.8080 -26.7656 -26.7656 -26.7406 -26.7406 -26.6917 -26.6917 -26.6657 -26.6657 -26.6560 -26.6560 -26.6462 -26.6462 -8.4134 -8.4134 -7.6950 -7.6950 -7.5791 -7.5791 -7.5572 -7.5572 -7.5410 -7.5410 -7.3526 -7.3526 -7.3198 -7.3198 -7.3015 -7.3015 4.0284 4.0284 4.8509 4.8509 4.8856 4.8856 4.9705 4.9705 5.0936 5.0936 5.4255 5.4255 5.5202 5.5202 5.6864 5.6864 5.6948 5.6948 6.2992 6.2992 6.3306 6.3306 6.3721 6.3721 6.4203 6.4203 6.6084 6.6084 6.6319 6.6319 6.6627 6.6627 6.9013 6.9013 6.9560 6.9560 6.9723 6.9723 7.5356 7.5356 7.6733 7.6733 7.7990 7.7990 7.8497 7.8497 7.9868 7.9868 11.2408 11.2408 11.4103 11.4103 11.6577 11.6577 11.8723 11.8723 11.9099 11.9099 12.0324 12.0324 12.0582 12.0582 12.1133 12.1133 12.2084 12.2084 12.2863 12.2863 12.3157 12.3157 12.4803 12.4803 12.5968 12.5968 12.7871 12.7871 12.8577 12.8577 12.8749 12.8749 12.9620 12.9620 12.9882 12.9882 13.0143 13.0143 13.0342 13.0342 13.2171 13.2171 13.2237 13.2237 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 0.9523 0.9523 0.0611 0.0611 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.7348 ( 12584 PWs) bands (ev): -66.4463 -66.4463 -66.4456 -66.4456 -53.1504 -53.1504 -53.1420 -53.1420 -53.1294 -53.1294 -53.1294 -53.1294 -36.2493 -36.2493 -36.2487 -36.2487 -35.0519 -35.0519 -35.0508 -35.0508 -35.0502 -35.0502 -35.0491 -35.0491 -27.6050 -27.6050 -27.5886 -27.5886 -27.5533 -27.5533 -27.5265 -27.5265 -26.8433 -26.8433 -26.7918 -26.7918 -26.7636 -26.7636 -26.7201 -26.7201 -26.7138 -26.7138 -26.6795 -26.6795 -26.6738 -26.6738 -26.6501 -26.6501 -8.1587 -8.1587 -7.8869 -7.8869 -7.5769 -7.5769 -7.5635 -7.5635 -7.4855 -7.4855 -7.3930 -7.3930 -7.3776 -7.3776 -7.3490 -7.3490 4.4988 4.4988 4.8860 4.8860 5.0304 5.0304 5.2136 5.2136 5.3039 5.3039 5.4378 5.4378 5.5627 5.5627 5.6613 5.6613 5.7261 5.7261 6.0338 6.0338 6.1246 6.1246 6.2908 6.2908 6.3714 6.3714 6.3908 6.3908 6.5864 6.5864 6.6167 6.6167 6.7232 6.7232 6.9532 6.9532 7.0711 7.0711 7.2613 7.2613 7.4691 7.4691 7.7831 7.7831 7.8076 7.8076 7.8946 7.8946 11.4766 11.4766 11.6071 11.6071 11.6273 11.6273 11.9138 11.9138 11.9499 11.9499 11.9716 11.9716 12.0185 12.0185 12.0517 12.0517 12.1868 12.1868 12.3288 12.3288 12.3492 12.3492 12.4809 12.4809 12.4994 12.4994 12.5789 12.5789 12.7569 12.7569 12.8160 12.8160 12.9819 12.9819 13.0327 13.0327 13.1081 13.1081 13.1319 13.1319 13.2416 13.2416 13.2930 13.2930 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 0.9898 0.9898 0.0029 0.0029 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.0816 ( 12603 PWs) bands (ev): -66.4472 -66.4472 -66.4459 -66.4459 -53.1527 -53.1527 -53.1397 -53.1397 -53.1294 -53.1294 -53.1294 -53.1294 -36.2494 -36.2494 -36.2486 -36.2486 -35.0520 -35.0520 -35.0506 -35.0506 -35.0504 -35.0504 -35.0491 -35.0491 -27.6102 -27.6102 -27.5861 -27.5861 -27.5595 -27.5595 -27.5203 -27.5203 -26.8476 -26.8476 -26.7851 -26.7851 -26.7717 -26.7717 -26.7178 -26.7178 -26.7162 -26.7162 -26.6861 -26.6861 -26.6603 -26.6603 -26.6480 -26.6480 -8.2254 -8.2254 -7.8477 -7.8477 -7.5798 -7.5798 -7.5571 -7.5571 -7.5165 -7.5165 -7.3651 -7.3651 -7.3605 -7.3605 -7.3320 -7.3320 4.4011 4.4011 4.8682 4.8682 5.1354 5.1354 5.1535 5.1535 5.2190 5.2190 5.4420 5.4420 5.5087 5.5087 5.6369 5.6369 5.6633 5.6633 6.0795 6.0795 6.2060 6.2060 6.2973 6.2973 6.3937 6.3937 6.4051 6.4051 6.5450 6.5450 6.7454 6.7454 6.7615 6.7615 6.8182 6.8182 7.0676 7.0676 7.3706 7.3706 7.4340 7.4340 7.7708 7.7708 7.8144 7.8144 8.0328 8.0328 11.4318 11.4318 11.6448 11.6448 11.7232 11.7232 11.7711 11.7711 11.8569 11.8569 11.8965 11.8965 12.0311 12.0311 12.0752 12.0752 12.2400 12.2400 12.2932 12.2932 12.3676 12.3676 12.5391 12.5391 12.5944 12.5944 12.6678 12.6678 12.7020 12.7020 12.8972 12.8972 12.9670 12.9670 13.0284 13.0284 13.1099 13.1099 13.1551 13.1551 13.1689 13.1689 13.1978 13.1978 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 0.6608 0.6608 0.0377 0.0377 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.5715 ( 12584 PWs) bands (ev): -66.4463 -66.4463 -66.4456 -66.4456 -53.1504 -53.1504 -53.1420 -53.1420 -53.1294 -53.1294 -53.1294 -53.1294 -36.2493 -36.2493 -36.2487 -36.2487 -35.0519 -35.0519 -35.0508 -35.0508 -35.0502 -35.0502 -35.0491 -35.0491 -27.6050 -27.6050 -27.5886 -27.5886 -27.5533 -27.5533 -27.5265 -27.5265 -26.8433 -26.8433 -26.7918 -26.7918 -26.7636 -26.7636 -26.7201 -26.7201 -26.7138 -26.7138 -26.6795 -26.6795 -26.6738 -26.6738 -26.6501 -26.6501 -8.1588 -8.1588 -7.8869 -7.8869 -7.5769 -7.5769 -7.5635 -7.5635 -7.4855 -7.4855 -7.3930 -7.3930 -7.3776 -7.3776 -7.3490 -7.3490 4.4988 4.4988 4.8860 4.8860 5.0304 5.0304 5.2136 5.2136 5.3039 5.3039 5.4378 5.4378 5.5627 5.5627 5.6613 5.6613 5.7261 5.7261 6.0338 6.0338 6.1246 6.1246 6.2908 6.2908 6.3714 6.3714 6.3908 6.3908 6.5864 6.5864 6.6167 6.6167 6.7232 6.7232 6.9532 6.9532 7.0711 7.0711 7.2613 7.2613 7.4691 7.4691 7.7831 7.7831 7.8076 7.8076 7.8946 7.8946 11.4766 11.4766 11.6071 11.6071 11.6273 11.6273 11.9138 11.9138 11.9499 11.9499 11.9716 11.9716 12.0185 12.0185 12.0517 12.0517 12.1868 12.1868 12.3288 12.3288 12.3492 12.3492 12.4809 12.4809 12.4994 12.4994 12.5789 12.5789 12.7569 12.7569 12.8160 12.8160 12.9819 12.9819 13.0327 13.0327 13.1081 13.1081 13.1319 13.1319 13.2416 13.2416 13.2930 13.2930 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 0.9898 0.9898 0.0029 0.0029 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 12632 PWs) bands (ev): -66.4479 -66.4479 -66.4478 -66.4478 -53.1478 -53.1478 -53.1446 -53.1446 -53.1294 -53.1294 -53.1294 -53.1294 -36.2491 -36.2491 -36.2489 -36.2489 -35.0519 -35.0519 -35.0510 -35.0510 -35.0501 -35.0501 -35.0492 -35.0492 -27.6015 -27.6015 -27.5909 -27.5909 -27.5451 -27.5451 -27.5343 -27.5343 -26.8391 -26.8391 -26.7997 -26.7997 -26.7523 -26.7523 -26.7233 -26.7233 -26.7077 -26.7077 -26.6960 -26.6960 -26.6686 -26.6686 -26.6515 -26.6515 -8.0680 -8.0680 -7.9808 -7.9808 -7.5710 -7.5710 -7.5180 -7.5180 -7.4750 -7.4750 -7.4088 -7.4088 -7.3934 -7.3934 -7.3805 -7.3805 4.6604 4.6604 4.7225 4.7225 5.0621 5.0621 5.1048 5.1048 5.3177 5.3177 5.5268 5.5268 5.7693 5.7693 5.8040 5.8040 5.8092 5.8092 5.8217 5.8217 6.1551 6.1551 6.2792 6.2792 6.3304 6.3304 6.3889 6.3889 6.4412 6.4412 6.5239 6.5239 6.7673 6.7673 7.0474 7.0474 7.0605 7.0605 7.2939 7.2939 7.3023 7.3023 7.4853 7.4853 7.8913 7.8913 8.1108 8.1108 11.4464 11.4464 11.6343 11.6343 11.7613 11.7613 11.7791 11.7791 11.8549 11.8549 11.9225 11.9225 12.0840 12.0840 12.1189 12.1189 12.2514 12.2514 12.3283 12.3283 12.3524 12.3524 12.4013 12.4013 12.4715 12.4715 12.5142 12.5142 12.7352 12.7352 12.9059 12.9059 12.9581 12.9581 13.0227 13.0227 13.0764 13.0764 13.1618 13.1618 13.2488 13.2488 13.2750 13.2750 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 0.9999 0.9999 0.4572 0.4572 0.0029 0.0029 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.2491 ev ! total energy = -1251.62603829 Ry Harris-Foulkes estimate = -1251.62603829 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -547.08980309 Ry hartree contribution = 335.52086678 Ry xc contribution = -186.05120386 Ry ewald contribution = -854.00486623 Ry smearing contrib. (-TS) = -0.00103189 Ry convergence has been achieved in 34 iterations Writing output data file MnV2O4.save init_run : 6.17s CPU 6.35s WALL ( 1 calls) electrons : 575.80s CPU 584.49s WALL ( 1 calls) Called by init_run: wfcinit : 5.59s CPU 5.67s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 490.71s CPU 494.04s WALL ( 34 calls) sum_band : 78.57s CPU 81.32s WALL ( 34 calls) v_of_rho : 0.69s CPU 0.69s WALL ( 35 calls) v_h : 0.05s CPU 0.06s WALL ( 35 calls) v_xc : 0.64s CPU 0.64s WALL ( 35 calls) newd : 5.00s CPU 7.65s WALL ( 35 calls) mix_rho : 0.55s CPU 0.54s WALL ( 34 calls) Called by c_bands: init_us_2 : 1.50s CPU 1.54s WALL ( 1311 calls) cegterg : 472.12s CPU 475.20s WALL ( 646 calls) Called by sum_band: sum_band:bec : 4.06s CPU 4.09s WALL ( 646 calls) addusdens : 3.66s CPU 5.95s WALL ( 34 calls) Called by *egterg: h_psi : 294.32s CPU 296.17s WALL ( 2640 calls) s_psi : 24.20s CPU 24.37s WALL ( 2640 calls) g_psi : 0.60s CPU 0.61s WALL ( 1975 calls) cdiaghg : 89.48s CPU 90.73s WALL ( 2621 calls) cegterg:over : 21.16s CPU 21.13s WALL ( 1975 calls) cegterg:upda : 18.72s CPU 18.68s WALL ( 1975 calls) cegterg:last : 8.44s CPU 8.44s WALL ( 661 calls) cdiaghg:chol : 5.59s CPU 5.81s WALL ( 2621 calls) cdiaghg:inve : 4.40s CPU 4.35s WALL ( 2621 calls) cdiaghg:para : 7.68s CPU 7.84s WALL ( 5242 calls) Called by h_psi: h_psi:vloc : 243.64s CPU 245.48s WALL ( 2640 calls) h_psi:vnl : 48.70s CPU 48.75s WALL ( 2640 calls) add_vuspsi : 24.63s CPU 24.51s WALL ( 2640 calls) General routines calbec : 34.24s CPU 34.42s WALL ( 3286 calls) fft : 1.55s CPU 1.58s WALL ( 1069 calls) ffts : 0.11s CPU 0.11s WALL ( 276 calls) fftw : 269.19s CPU 271.13s WALL ( 1147996 calls) interpolate : 0.48s CPU 0.49s WALL ( 276 calls) Parallel routines fft_scatter : 86.52s CPU 87.46s WALL ( 1149341 calls) PWSCF : 9m48.66s CPU 9m59.48s WALL This run was terminated on: 20:51:17 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=