Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20: 9: 5 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized 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 156 57 16 7764 1706 255 Max 157 58 17 7768 1726 258 Sum 5647 2065 583 279585 61719 9257 bravais-lattice index = 14 lattice parameter (alat) = 11.2511 a.u. unit-cell volume = 1007.1005 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 59.0000 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)= 11.251124 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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. # 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) Mg 10.00 24.30500 Mg( 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 =( 0.0000000 ) ( -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 =( -0.2500000 ) ( 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: 279585 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 61719 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.01 Mb ( 458, 144) NL pseudopotentials 0.96 Mb ( 229, 276) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.06 Mb ( 7766) G-vector shells 0.01 Mb ( 1306) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.03 Mb ( 458, 576) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 1.21 Mb ( 276, 2, 144) Arrays for rho mixing 3.38 Mb ( 27648, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 119.99451, renormalised to 120.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 75.3 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 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 16.1 secs total energy = -1093.09629479 Ry Harris-Foulkes estimate = -1096.74506777 Ry estimated scf accuracy < 4.70554727 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-03, avg # of iterations = 5.0 total cpu time spent up to now is 36.6 secs total energy = -1084.39092811 Ry Harris-Foulkes estimate = -1102.81199160 Ry estimated scf accuracy < 87.24119173 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-03, avg # of iterations = 5.0 total cpu time spent up to now is 56.8 secs total energy = -1095.98866082 Ry Harris-Foulkes estimate = -1096.65853445 Ry estimated scf accuracy < 2.24724221 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-03, avg # of iterations = 2.8 total cpu time spent up to now is 67.3 secs total energy = -1095.92302821 Ry Harris-Foulkes estimate = -1096.12062536 Ry estimated scf accuracy < 0.66778510 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-04, avg # of iterations = 5.3 total cpu time spent up to now is 83.2 secs total energy = -1096.06099768 Ry Harris-Foulkes estimate = -1096.08996096 Ry estimated scf accuracy < 0.12736945 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 3.2 total cpu time spent up to now is 93.8 secs total energy = -1096.04475207 Ry Harris-Foulkes estimate = -1096.08988256 Ry estimated scf accuracy < 0.68365796 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 1.2 total cpu time spent up to now is 102.9 secs total energy = -1096.05624708 Ry Harris-Foulkes estimate = -1096.06581614 Ry estimated scf accuracy < 0.04439395 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-05, avg # of iterations = 4.4 total cpu time spent up to now is 115.5 secs total energy = -1096.06179186 Ry Harris-Foulkes estimate = -1096.06275689 Ry estimated scf accuracy < 0.00540875 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-06, avg # of iterations = 6.4 total cpu time spent up to now is 133.2 secs total energy = -1096.06457867 Ry Harris-Foulkes estimate = -1096.06467648 Ry estimated scf accuracy < 0.00137364 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 3.2 total cpu time spent up to now is 143.8 secs total energy = -1096.06437046 Ry Harris-Foulkes estimate = -1096.06464592 Ry estimated scf accuracy < 0.00144313 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 2.1 total cpu time spent up to now is 153.7 secs total energy = -1096.06439459 Ry Harris-Foulkes estimate = -1096.06447323 Ry estimated scf accuracy < 0.00046256 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-07, avg # of iterations = 3.8 total cpu time spent up to now is 165.9 secs total energy = -1096.06444981 Ry Harris-Foulkes estimate = -1096.06445583 Ry estimated scf accuracy < 0.00007733 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-08, avg # of iterations = 4.5 total cpu time spent up to now is 178.5 secs total energy = -1096.06445601 Ry Harris-Foulkes estimate = -1096.06446061 Ry estimated scf accuracy < 0.00003462 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-08, avg # of iterations = 2.2 total cpu time spent up to now is 188.4 secs total energy = -1096.06445833 Ry Harris-Foulkes estimate = -1096.06445858 Ry estimated scf accuracy < 0.00000264 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-09, avg # of iterations = 5.1 total cpu time spent up to now is 206.1 secs total energy = -1096.06445967 Ry Harris-Foulkes estimate = -1096.06445970 Ry estimated scf accuracy < 0.00000009 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-11, avg # of iterations = 2.1 total cpu time spent up to now is 216.0 secs total energy = -1096.06445967 Ry Harris-Foulkes estimate = -1096.06445968 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-11, avg # of iterations = 4.1 total cpu time spent up to now is 231.7 secs total energy = -1096.06445968 Ry Harris-Foulkes estimate = -1096.06445969 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-11, avg # of iterations = 1.1 total cpu time spent up to now is 240.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7727 PWs) bands (ev): -63.8851 -63.8851 -63.8848 -63.8848 -53.8661 -53.8661 -53.8282 -53.8282 -53.8282 -53.8282 -53.8282 -53.8282 -30.8392 -30.8392 -30.8377 -30.8377 -30.5524 -30.5524 -30.5524 -30.5524 -30.5508 -30.5508 -30.5508 -30.5508 -28.3505 -28.3505 -28.2828 -28.2828 -28.2828 -28.2828 -28.1733 -28.1733 -27.5475 -27.5475 -27.5423 -27.5423 -27.4474 -27.4474 -27.4474 -27.4474 -27.3407 -27.3407 -27.3407 -27.3407 -27.3050 -27.3050 -27.3050 -27.3050 -9.1002 -9.1002 -8.0210 -8.0210 -8.0202 -8.0202 -8.0202 -8.0202 -7.8277 -7.8277 -7.7164 -7.7164 -7.7163 -7.7163 -7.7158 -7.7158 3.0154 3.0154 3.8789 3.8789 3.8789 3.8789 3.8800 3.8800 4.5615 4.5615 5.1373 5.1373 5.1373 5.1373 5.6448 5.6448 5.6448 5.6448 6.1596 6.1596 6.1687 6.1687 6.1687 6.1687 6.1932 6.1932 6.2070 6.2070 6.2070 6.2070 6.7134 6.7134 6.7134 6.7134 6.7335 6.7335 7.2605 7.2605 7.2877 7.2877 7.2877 7.2877 7.9388 7.9388 7.9788 7.9788 7.9788 7.9788 10.3859 10.3859 10.3859 10.3859 11.0581 11.0581 11.5186 11.5186 11.5186 11.5186 11.5463 11.5463 12.3658 12.3658 12.3658 12.3658 12.3781 12.3781 12.4141 12.4141 12.4428 12.4428 12.4428 12.4428 13.9939 13.9939 14.2159 14.2159 14.2159 14.2159 14.3682 14.3712 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 0.9999 0.9999 0.9999 0.9999 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7706 PWs) bands (ev): -63.8850 -63.8850 -63.8848 -63.8848 -53.8635 -53.8635 -53.8309 -53.8309 -53.8282 -53.8282 -53.8282 -53.8282 -30.8391 -30.8391 -30.8378 -30.8378 -30.5525 -30.5525 -30.5523 -30.5523 -30.5509 -30.5509 -30.5507 -30.5507 -28.3404 -28.3404 -28.2817 -28.2817 -28.2778 -28.2778 -28.1808 -28.1808 -27.5486 -27.5486 -27.5317 -27.5317 -27.4504 -27.4504 -27.4379 -27.4379 -27.3552 -27.3552 -27.3429 -27.3429 -27.3137 -27.3137 -27.3063 -27.3063 -8.9989 -8.9989 -8.0483 -8.0483 -8.0037 -8.0037 -8.0018 -8.0018 -7.9017 -7.9017 -7.7432 -7.7432 -7.7358 -7.7358 -7.7341 -7.7341 3.2304 3.2304 4.0546 4.0546 4.0552 4.0552 4.1175 4.1175 4.6071 4.6071 5.0779 5.0779 5.0789 5.0789 5.5810 5.5810 5.5819 5.5819 6.0252 6.0252 6.0651 6.0651 6.0709 6.0709 6.0814 6.0814 6.2749 6.2749 6.2821 6.2821 6.5155 6.5155 6.7002 6.7002 6.7168 6.7168 7.1510 7.1510 7.1723 7.1723 7.3971 7.3971 7.4363 7.4363 7.8890 7.8890 7.9153 7.9153 10.6181 10.6181 10.6195 10.6195 11.1774 11.1774 11.5661 11.5661 11.5692 11.5692 11.5952 11.5952 12.2685 12.2685 12.2782 12.2782 12.3509 12.3509 12.3723 12.3723 12.4067 12.4067 12.4243 12.4243 14.1335 14.1335 14.1338 14.1338 14.2689 14.2690 14.2768 14.2801 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 0.9970 0.9970 0.9962 0.9962 0.9747 0.9747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7681 PWs) bands (ev): -63.8850 -63.8850 -63.8849 -63.8849 -53.8579 -53.8579 -53.8364 -53.8364 -53.8282 -53.8282 -53.8282 -53.8282 -30.8389 -30.8389 -30.8380 -30.8380 -30.5526 -30.5526 -30.5519 -30.5519 -30.5513 -30.5513 -30.5505 -30.5505 -28.3245 -28.3245 -28.2798 -28.2798 -28.2637 -28.2637 -28.1981 -28.1981 -27.5533 -27.5533 -27.4993 -27.4993 -27.4647 -27.4647 -27.4167 -27.4167 -27.3820 -27.3820 -27.3536 -27.3536 -27.3263 -27.3263 -27.3078 -27.3078 -8.7538 -8.7538 -8.2191 -8.2191 -8.0252 -8.0252 -7.9696 -7.9696 -7.9645 -7.9645 -7.7748 -7.7748 -7.7698 -7.7698 -7.7377 -7.7377 3.7224 3.7224 4.4755 4.4755 4.4775 4.4775 4.4850 4.4850 4.7865 4.7865 4.9753 4.9753 4.9770 4.9770 5.3787 5.3787 5.3837 5.3837 5.7461 5.7461 5.9673 5.9673 6.0029 6.0029 6.0064 6.0064 6.1064 6.1064 6.1065 6.1065 6.2370 6.2370 6.3862 6.3862 6.7108 6.7108 6.7199 6.7199 7.1425 7.1425 7.1610 7.1610 7.5646 7.5646 7.7912 7.7912 7.8175 7.8175 10.9813 10.9813 10.9852 10.9852 11.3548 11.3548 11.6541 11.6541 11.7164 11.7164 11.7302 11.7302 12.0025 12.0025 12.0166 12.0166 12.1870 12.1870 12.3694 12.3694 12.4012 12.4012 12.4175 12.4175 14.0127 14.0127 14.0148 14.0148 14.0838 14.0838 14.0871 14.0871 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 0.3380 0.3380 0.0052 0.0052 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7706 PWs) bands (ev): -63.8850 -63.8850 -63.8848 -63.8848 -53.8635 -53.8635 -53.8308 -53.8308 -53.8282 -53.8282 -53.8282 -53.8282 -30.8391 -30.8391 -30.8378 -30.8378 -30.5525 -30.5525 -30.5523 -30.5523 -30.5509 -30.5509 -30.5507 -30.5507 -28.3404 -28.3404 -28.2817 -28.2817 -28.2777 -28.2777 -28.1808 -28.1808 -27.5486 -27.5486 -27.5317 -27.5317 -27.4504 -27.4504 -27.4379 -27.4379 -27.3552 -27.3552 -27.3429 -27.3429 -27.3137 -27.3137 -27.3063 -27.3063 -8.9989 -8.9989 -8.0483 -8.0483 -8.0037 -8.0037 -8.0018 -8.0018 -7.9017 -7.9017 -7.7433 -7.7433 -7.7358 -7.7358 -7.7341 -7.7341 3.2304 3.2304 4.0546 4.0546 4.0552 4.0552 4.1175 4.1175 4.6071 4.6071 5.0779 5.0779 5.0789 5.0789 5.5810 5.5810 5.5820 5.5820 6.0251 6.0251 6.0651 6.0651 6.0709 6.0709 6.0814 6.0814 6.2749 6.2749 6.2821 6.2821 6.5155 6.5155 6.7002 6.7002 6.7168 6.7168 7.1510 7.1510 7.1723 7.1723 7.3971 7.3971 7.4363 7.4363 7.8890 7.8890 7.9153 7.9153 10.6181 10.6181 10.6195 10.6195 11.1774 11.1774 11.5661 11.5661 11.5692 11.5692 11.5952 11.5952 12.2685 12.2685 12.2783 12.2783 12.3509 12.3509 12.3723 12.3723 12.4067 12.4067 12.4243 12.4243 14.1335 14.1335 14.1338 14.1338 14.2689 14.2689 14.2714 14.2714 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 0.9970 0.9970 0.9962 0.9962 0.9747 0.9747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7691 PWs) bands (ev): -63.8850 -63.8850 -63.8848 -63.8848 -53.8625 -53.8625 -53.8318 -53.8318 -53.8282 -53.8282 -53.8282 -53.8282 -30.8391 -30.8391 -30.8378 -30.8378 -30.5524 -30.5524 -30.5524 -30.5524 -30.5508 -30.5508 -30.5508 -30.5508 -28.3364 -28.3364 -28.2836 -28.2836 -28.2741 -28.2741 -28.1834 -28.1834 -27.5423 -27.5423 -27.5360 -27.5360 -27.4434 -27.4434 -27.4417 -27.4417 -27.3547 -27.3547 -27.3484 -27.3484 -27.3128 -27.3128 -27.3105 -27.3105 -8.9658 -8.9658 -8.0663 -8.0663 -7.9923 -7.9923 -7.9922 -7.9922 -7.8850 -7.8850 -7.7777 -7.7777 -7.7492 -7.7492 -7.7484 -7.7484 3.2971 3.2971 4.0655 4.0655 4.1594 4.1594 4.1607 4.1607 4.6350 4.6350 4.9589 4.9589 5.2337 5.2337 5.4421 5.4421 5.6944 5.6944 5.8834 5.8834 5.8835 5.8835 6.1688 6.1688 6.2341 6.2341 6.2363 6.2363 6.3620 6.3620 6.5213 6.5213 6.6764 6.6764 6.6909 6.6909 6.9306 6.9306 7.2758 7.2758 7.2912 7.2912 7.4453 7.4453 7.7999 7.7999 7.8228 7.8228 10.6178 10.6178 10.7577 10.7577 11.2365 11.2365 11.4586 11.4586 11.6494 11.6494 11.6687 11.6687 12.2677 12.2677 12.2974 12.2974 12.3137 12.3137 12.3321 12.3321 12.4129 12.4129 12.4146 12.4146 13.7888 13.7888 14.0085 14.0085 14.2218 14.2220 14.2278 14.2308 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 0.4176 0.4176 0.1480 0.1480 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7707 PWs) bands (ev): -63.8850 -63.8850 -63.8849 -63.8849 -53.8573 -53.8573 -53.8370 -53.8370 -53.8282 -53.8282 -53.8282 -53.8282 -30.8389 -30.8389 -30.8380 -30.8380 -30.5526 -30.5526 -30.5521 -30.5521 -30.5511 -30.5511 -30.5506 -30.5506 -28.3209 -28.3209 -28.2837 -28.2837 -28.2617 -28.2617 -28.1990 -28.1990 -27.5475 -27.5475 -27.5123 -27.5123 -27.4535 -27.4535 -27.4218 -27.4218 -27.3788 -27.3788 -27.3524 -27.3524 -27.3276 -27.3276 -27.3117 -27.3117 -8.7628 -8.7628 -8.1489 -8.1489 -8.0319 -8.0319 -7.9737 -7.9737 -7.9582 -7.9582 -7.8076 -7.8076 -7.7845 -7.7845 -7.7503 -7.7503 3.7009 3.7009 4.3149 4.3149 4.5098 4.5098 4.5561 4.5561 4.7155 4.7155 4.9577 4.9577 5.1997 5.1997 5.2164 5.2164 5.5018 5.5018 5.6685 5.6685 5.8847 5.8847 6.0746 6.0746 6.1537 6.1537 6.1972 6.1972 6.2279 6.2279 6.4661 6.4661 6.4947 6.4947 6.5939 6.5939 6.7074 6.7074 6.8849 6.8849 7.3087 7.3087 7.3729 7.3729 7.6021 7.6021 7.7295 7.7295 10.9276 10.9276 11.1065 11.1065 11.4335 11.4335 11.4661 11.4661 11.7588 11.7588 11.7935 11.7935 12.0337 12.0337 12.0918 12.0918 12.3210 12.3210 12.3367 12.3367 12.3585 12.3585 12.4053 12.4053 13.6390 13.6390 13.7328 13.7328 14.0148 14.0148 14.0319 14.0319 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 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 0.2309-0.5715 ( 7700 PWs) bands (ev): -63.8850 -63.8850 -63.8849 -63.8849 -53.8545 -53.8545 -53.8399 -53.8399 -53.8282 -53.8282 -53.8282 -53.8282 -30.8388 -30.8388 -30.8381 -30.8381 -30.5527 -30.5527 -30.5517 -30.5517 -30.5515 -30.5515 -30.5506 -30.5506 -28.3155 -28.3155 -28.2825 -28.2825 -28.2539 -28.2539 -28.2085 -28.2085 -27.5515 -27.5515 -27.4846 -27.4846 -27.4748 -27.4748 -27.4091 -27.4091 -27.3901 -27.3901 -27.3536 -27.3536 -27.3365 -27.3365 -27.3113 -27.3113 -8.6181 -8.6181 -8.2709 -8.2709 -8.0530 -8.0530 -8.0162 -8.0162 -7.9492 -7.9492 -7.7937 -7.7937 -7.7885 -7.7885 -7.7438 -7.7438 3.9884 3.9884 4.4370 4.4370 4.6952 4.6952 4.7118 4.7118 4.8213 4.8213 4.9168 4.9168 5.0559 5.0559 5.2424 5.2424 5.3824 5.3824 5.6063 5.6063 5.7098 5.7098 5.9163 5.9163 5.9792 5.9792 6.1822 6.1822 6.1851 6.1851 6.3598 6.3598 6.5073 6.5073 6.5971 6.5971 6.6061 6.6061 7.0735 7.0735 7.1139 7.1139 7.4483 7.4483 7.4584 7.4584 7.7331 7.7331 11.1272 11.1272 11.2277 11.2277 11.4629 11.4629 11.6175 11.6175 11.7071 11.7071 11.8051 11.8051 11.9214 11.9214 12.0181 12.0181 12.2519 12.2519 12.3375 12.3375 12.3776 12.3776 12.3963 12.3963 13.7301 13.7301 13.7981 13.7981 13.9534 13.9534 14.0109 14.0109 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 0.8820 0.8820 0.0102 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7724 PWs) bands (ev): -63.8850 -63.8850 -63.8849 -63.8849 -53.8596 -53.8596 -53.8348 -53.8348 -53.8282 -53.8282 -53.8282 -53.8282 -30.8390 -30.8390 -30.8380 -30.8380 -30.5526 -30.5526 -30.5521 -30.5521 -30.5511 -30.5511 -30.5506 -30.5506 -28.3275 -28.3275 -28.2819 -28.2819 -28.2684 -28.2684 -28.1923 -28.1923 -27.5499 -27.5499 -27.5156 -27.5156 -27.4551 -27.4551 -27.4255 -27.4255 -27.3733 -27.3733 -27.3459 -27.3459 -27.3254 -27.3254 -27.3092 -27.3092 -8.8457 -8.8457 -8.0822 -8.0822 -8.0214 -8.0214 -7.9895 -7.9895 -7.9804 -7.9804 -7.8020 -7.8020 -7.7567 -7.7567 -7.7247 -7.7247 3.5459 3.5459 4.2879 4.2879 4.3230 4.3230 4.4388 4.4388 4.6882 4.6882 4.9453 4.9453 5.1269 5.1269 5.3730 5.3730 5.4541 5.4541 5.7892 5.7892 5.9765 5.9765 5.9909 5.9909 6.0065 6.0065 6.3467 6.3467 6.3598 6.3598 6.4660 6.4660 6.5826 6.5826 6.6485 6.6485 6.7010 6.7010 7.1408 7.1408 7.3106 7.3106 7.3789 7.3789 7.6098 7.6098 7.8362 7.8362 10.9017 10.9017 10.9046 10.9046 11.3186 11.3186 11.5813 11.5813 11.6216 11.6216 11.7381 11.7381 12.0310 12.0310 12.2315 12.2315 12.3186 12.3186 12.3573 12.3573 12.3646 12.3646 12.3973 12.3973 13.9470 13.9470 14.0272 14.0272 14.0733 14.0733 14.0951 14.0951 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 0.9908 0.9908 0.8468 0.8468 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 7681 PWs) bands (ev): -63.8850 -63.8850 -63.8849 -63.8849 -53.8579 -53.8579 -53.8364 -53.8364 -53.8282 -53.8282 -53.8282 -53.8282 -30.8389 -30.8389 -30.8380 -30.8380 -30.5526 -30.5526 -30.5519 -30.5519 -30.5513 -30.5513 -30.5505 -30.5505 -28.3245 -28.3245 -28.2798 -28.2798 -28.2637 -28.2637 -28.1981 -28.1981 -27.5533 -27.5533 -27.4993 -27.4993 -27.4647 -27.4647 -27.4167 -27.4167 -27.3820 -27.3820 -27.3535 -27.3535 -27.3263 -27.3263 -27.3078 -27.3078 -8.7538 -8.7538 -8.2191 -8.2191 -8.0252 -8.0252 -7.9695 -7.9695 -7.9645 -7.9645 -7.7748 -7.7748 -7.7698 -7.7698 -7.7378 -7.7378 3.7224 3.7224 4.4755 4.4755 4.4775 4.4775 4.4850 4.4850 4.7864 4.7864 4.9753 4.9753 4.9770 4.9770 5.3787 5.3787 5.3838 5.3838 5.7461 5.7461 5.9673 5.9673 6.0029 6.0029 6.0064 6.0064 6.1064 6.1064 6.1065 6.1065 6.2369 6.2369 6.3863 6.3863 6.7108 6.7108 6.7199 6.7199 7.1425 7.1425 7.1610 7.1610 7.5646 7.5646 7.7912 7.7912 7.8175 7.8175 10.9813 10.9813 10.9852 10.9852 11.3548 11.3548 11.6541 11.6541 11.7164 11.7164 11.7302 11.7302 12.0026 12.0026 12.0167 12.0167 12.1870 12.1870 12.3694 12.3694 12.4012 12.4012 12.4175 12.4175 14.0127 14.0127 14.0149 14.0149 14.0839 14.0839 14.0871 14.0871 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 0.3376 0.3376 0.0052 0.0052 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7707 PWs) bands (ev): -63.8850 -63.8850 -63.8849 -63.8849 -53.8573 -53.8573 -53.8370 -53.8370 -53.8282 -53.8282 -53.8282 -53.8282 -30.8389 -30.8389 -30.8380 -30.8380 -30.5526 -30.5526 -30.5521 -30.5521 -30.5511 -30.5511 -30.5506 -30.5506 -28.3209 -28.3209 -28.2837 -28.2837 -28.2617 -28.2617 -28.1990 -28.1990 -27.5475 -27.5475 -27.5123 -27.5123 -27.4535 -27.4535 -27.4218 -27.4218 -27.3788 -27.3788 -27.3524 -27.3524 -27.3276 -27.3276 -27.3117 -27.3117 -8.7628 -8.7628 -8.1489 -8.1489 -8.0319 -8.0319 -7.9737 -7.9737 -7.9582 -7.9582 -7.8076 -7.8076 -7.7845 -7.7845 -7.7503 -7.7503 3.7009 3.7009 4.3149 4.3149 4.5098 4.5098 4.5561 4.5561 4.7155 4.7155 4.9577 4.9577 5.1997 5.1997 5.2164 5.2164 5.5018 5.5018 5.6685 5.6685 5.8847 5.8847 6.0746 6.0746 6.1537 6.1537 6.1972 6.1972 6.2279 6.2279 6.4661 6.4661 6.4947 6.4947 6.5939 6.5939 6.7074 6.7074 6.8849 6.8849 7.3087 7.3087 7.3729 7.3729 7.6021 7.6021 7.7295 7.7295 10.9276 10.9276 11.1065 11.1065 11.4335 11.4335 11.4661 11.4661 11.7588 11.7588 11.7935 11.7935 12.0337 12.0337 12.0918 12.0918 12.3210 12.3210 12.3367 12.3367 12.3585 12.3585 12.4053 12.4053 13.6390 13.6390 13.7328 13.7328 14.0148 14.0148 14.0318 14.0318 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 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 0.4619 0.3266 ( 7716 PWs) bands (ev): -63.8850 -63.8850 -63.8849 -63.8849 -53.8530 -53.8530 -53.8413 -53.8413 -53.8282 -53.8282 -53.8282 -53.8282 -30.8387 -30.8387 -30.8382 -30.8382 -30.5524 -30.5524 -30.5524 -30.5524 -30.5509 -30.5509 -30.5509 -30.5509 -28.3083 -28.3083 -28.2899 -28.2899 -28.2485 -28.2485 -28.2120 -28.2120 -27.5309 -27.5309 -27.5269 -27.5269 -27.4329 -27.4329 -27.4290 -27.4290 -27.3795 -27.3795 -27.3706 -27.3706 -27.3232 -27.3232 -27.3209 -27.3209 -8.6283 -8.6283 -8.2615 -8.2615 -7.9565 -7.9565 -7.9303 -7.9303 -7.9289 -7.9289 -7.8973 -7.8973 -7.8184 -7.8184 -7.8171 -7.8171 3.9142 3.9142 4.2489 4.2489 4.7029 4.7029 4.7045 4.7045 4.7210 4.7210 4.9547 4.9547 5.2023 5.2023 5.5145 5.5145 5.6841 5.6841 5.6857 5.6857 5.7526 5.7526 6.0166 6.0166 6.1609 6.1609 6.1631 6.1631 6.1707 6.1707 6.3511 6.3511 6.4607 6.4607 6.4618 6.4618 6.4966 6.4966 6.7175 6.7175 7.1413 7.1413 7.1484 7.1484 7.6559 7.6559 7.6642 7.6642 10.9687 10.9687 11.2635 11.2635 11.4291 11.4291 11.7005 11.7005 11.8675 11.8675 11.8784 11.8784 11.9611 11.9611 12.0763 12.0763 12.2821 12.2821 12.2973 12.2973 12.3876 12.3876 12.3910 12.3910 13.2012 13.2012 13.2944 13.2944 13.7690 13.7690 13.7695 13.7695 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 0.0165 0.0165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7696 PWs) bands (ev): -63.8849 -63.8849 -63.8849 -63.8849 -53.8490 -53.8490 -53.8454 -53.8454 -53.8282 -53.8282 -53.8282 -53.8282 -30.8385 -30.8385 -30.8384 -30.8384 -30.5526 -30.5526 -30.5520 -30.5520 -30.5513 -30.5513 -30.5506 -30.5506 -28.3038 -28.3038 -28.2898 -28.2898 -28.2377 -28.2377 -28.2243 -28.2243 -27.5436 -27.5436 -27.5016 -27.5016 -27.4545 -27.4545 -27.4098 -27.4098 -27.3907 -27.3907 -27.3641 -27.3641 -27.3364 -27.3364 -27.3165 -27.3165 -8.4525 -8.4525 -8.3789 -8.3789 -8.0773 -8.0773 -7.9799 -7.9799 -7.9207 -7.9207 -7.8257 -7.8257 -7.8180 -7.8180 -7.7948 -7.7948 4.2338 4.2338 4.2771 4.2771 4.5954 4.5954 4.8091 4.8091 4.8168 4.8168 5.0343 5.0343 5.2904 5.2904 5.4378 5.4378 5.4749 5.4749 5.5170 5.5170 5.7595 5.7595 5.9604 5.9604 6.0144 6.0144 6.0373 6.0373 6.0908 6.0908 6.3134 6.3134 6.4718 6.4718 6.5292 6.5292 6.7287 6.7287 6.7890 6.7890 7.0058 7.0058 7.2370 7.2370 7.3829 7.3829 7.6660 7.6660 11.1648 11.1648 11.2918 11.2918 11.6058 11.6058 11.6931 11.6931 11.7253 11.7253 11.8840 11.8840 11.9619 11.9619 12.0012 12.0012 12.3106 12.3106 12.3117 12.3117 12.3577 12.3577 12.3825 12.3825 13.2999 13.2999 13.3014 13.3014 13.7401 13.7401 13.7610 13.7610 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 0.9466 0.9466 0.0282 0.0282 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 7700 PWs) bands (ev): -63.8850 -63.8850 -63.8849 -63.8849 -53.8545 -53.8545 -53.8399 -53.8399 -53.8282 -53.8282 -53.8282 -53.8282 -30.8388 -30.8388 -30.8381 -30.8381 -30.5527 -30.5527 -30.5517 -30.5517 -30.5515 -30.5515 -30.5506 -30.5506 -28.3155 -28.3155 -28.2825 -28.2825 -28.2539 -28.2539 -28.2085 -28.2085 -27.5515 -27.5515 -27.4846 -27.4846 -27.4747 -27.4747 -27.4091 -27.4091 -27.3901 -27.3901 -27.3535 -27.3535 -27.3365 -27.3365 -27.3113 -27.3113 -8.6181 -8.6181 -8.2709 -8.2709 -8.0530 -8.0530 -8.0162 -8.0162 -7.9492 -7.9492 -7.7937 -7.7937 -7.7885 -7.7885 -7.7438 -7.7438 3.9884 3.9884 4.4370 4.4370 4.6952 4.6952 4.7118 4.7118 4.8212 4.8212 4.9168 4.9168 5.0559 5.0559 5.2424 5.2424 5.3824 5.3824 5.6063 5.6063 5.7098 5.7098 5.9163 5.9163 5.9792 5.9792 6.1822 6.1822 6.1851 6.1851 6.3597 6.3597 6.5073 6.5073 6.5971 6.5971 6.6061 6.6061 7.0735 7.0735 7.1139 7.1139 7.4483 7.4483 7.4584 7.4584 7.7331 7.7331 11.1272 11.1272 11.2277 11.2277 11.4629 11.4629 11.6175 11.6175 11.7071 11.7071 11.8051 11.8051 11.9214 11.9214 12.0182 12.0182 12.2519 12.2519 12.3375 12.3375 12.3776 12.3776 12.3963 12.3963 13.7302 13.7302 13.7981 13.7981 13.9534 13.9534 14.0108 14.0108 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 0.8820 0.8820 0.0102 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7707 PWs) bands (ev): -63.8850 -63.8850 -63.8849 -63.8849 -53.8573 -53.8573 -53.8370 -53.8370 -53.8282 -53.8282 -53.8282 -53.8282 -30.8389 -30.8389 -30.8380 -30.8380 -30.5526 -30.5526 -30.5521 -30.5521 -30.5511 -30.5511 -30.5506 -30.5506 -28.3209 -28.3209 -28.2837 -28.2837 -28.2617 -28.2617 -28.1990 -28.1990 -27.5475 -27.5475 -27.5123 -27.5123 -27.4535 -27.4535 -27.4218 -27.4218 -27.3788 -27.3788 -27.3524 -27.3524 -27.3276 -27.3276 -27.3117 -27.3117 -8.7628 -8.7628 -8.1489 -8.1489 -8.0319 -8.0319 -7.9737 -7.9737 -7.9582 -7.9582 -7.8076 -7.8076 -7.7844 -7.7844 -7.7503 -7.7503 3.7009 3.7009 4.3149 4.3149 4.5098 4.5098 4.5561 4.5561 4.7155 4.7155 4.9577 4.9577 5.1997 5.1997 5.2164 5.2164 5.5018 5.5018 5.6685 5.6685 5.8847 5.8847 6.0746 6.0746 6.1536 6.1536 6.1972 6.1972 6.2279 6.2279 6.4661 6.4661 6.4947 6.4947 6.5939 6.5939 6.7074 6.7074 6.8850 6.8850 7.3087 7.3087 7.3729 7.3729 7.6021 7.6021 7.7295 7.7295 10.9276 10.9276 11.1065 11.1065 11.4335 11.4335 11.4661 11.4661 11.7588 11.7588 11.7935 11.7935 12.0337 12.0337 12.0918 12.0918 12.3210 12.3210 12.3367 12.3367 12.3585 12.3585 12.4053 12.4053 13.6390 13.6390 13.7328 13.7328 14.0148 14.0148 14.0319 14.0319 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 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 0.3464-0.0000 ( 7724 PWs) bands (ev): -63.8850 -63.8850 -63.8849 -63.8849 -53.8596 -53.8596 -53.8348 -53.8348 -53.8282 -53.8282 -53.8282 -53.8282 -30.8390 -30.8390 -30.8380 -30.8380 -30.5526 -30.5526 -30.5521 -30.5521 -30.5511 -30.5511 -30.5506 -30.5506 -28.3275 -28.3275 -28.2819 -28.2819 -28.2684 -28.2684 -28.1923 -28.1923 -27.5499 -27.5499 -27.5156 -27.5156 -27.4551 -27.4551 -27.4255 -27.4255 -27.3733 -27.3733 -27.3459 -27.3459 -27.3254 -27.3254 -27.3092 -27.3092 -8.8457 -8.8457 -8.0822 -8.0822 -8.0214 -8.0214 -7.9894 -7.9894 -7.9804 -7.9804 -7.8021 -7.8021 -7.7567 -7.7567 -7.7247 -7.7247 3.5459 3.5459 4.2879 4.2879 4.3230 4.3230 4.4388 4.4388 4.6882 4.6882 4.9453 4.9453 5.1269 5.1269 5.3730 5.3730 5.4542 5.4542 5.7892 5.7892 5.9765 5.9765 5.9909 5.9909 6.0065 6.0065 6.3467 6.3467 6.3598 6.3598 6.4660 6.4660 6.5826 6.5826 6.6485 6.6485 6.7010 6.7010 7.1408 7.1408 7.3106 7.3106 7.3789 7.3789 7.6098 7.6098 7.8362 7.8362 10.9017 10.9017 10.9046 10.9046 11.3186 11.3186 11.5813 11.5813 11.6217 11.6217 11.7382 11.7382 12.0310 12.0310 12.2315 12.2315 12.3186 12.3186 12.3573 12.3573 12.3646 12.3646 12.3973 12.3973 13.9470 13.9470 14.0272 14.0272 14.0733 14.0733 14.0952 14.0952 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 0.9908 0.9908 0.8467 0.8467 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 7711 PWs) bands (ev): -63.8850 -63.8850 -63.8849 -63.8849 -53.8519 -53.8519 -53.8424 -53.8424 -53.8282 -53.8282 -53.8282 -53.8282 -30.8387 -30.8387 -30.8383 -30.8383 -30.5526 -30.5526 -30.5518 -30.5518 -30.5514 -30.5514 -30.5506 -30.5506 -28.3088 -28.3088 -28.2865 -28.2865 -28.2467 -28.2467 -28.2156 -28.2156 -27.5477 -27.5477 -27.4937 -27.4937 -27.4645 -27.4645 -27.4085 -27.4085 -27.3913 -27.3913 -27.3540 -27.3540 -27.3412 -27.3412 -27.3145 -27.3145 -8.5551 -8.5551 -8.2641 -8.2641 -8.0730 -8.0730 -8.0559 -8.0559 -7.9116 -7.9116 -7.8217 -7.8217 -7.7979 -7.7979 -7.7630 -7.7630 4.0989 4.0989 4.4341 4.4341 4.5720 4.5720 4.7918 4.7918 4.8731 4.8731 4.9700 4.9700 5.1130 5.1130 5.2942 5.2942 5.3798 5.3798 5.6450 5.6450 5.6978 5.6978 5.9386 5.9386 5.9886 5.9886 6.1392 6.1392 6.1855 6.1855 6.3385 6.3385 6.5520 6.5520 6.5906 6.5906 6.7554 6.7554 6.7670 6.7670 7.1572 7.1572 7.3040 7.3040 7.4586 7.4586 7.4977 7.4977 11.2103 11.2103 11.3432 11.3432 11.4480 11.4480 11.6353 11.6353 11.6730 11.6730 11.8870 11.8870 11.9449 11.9449 12.0382 12.0382 12.2970 12.2970 12.3382 12.3382 12.3568 12.3568 12.3780 12.3780 13.4726 13.4726 13.4947 13.4947 13.8371 13.8371 13.8562 13.8562 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 0.6702 0.6702 0.1129 0.1129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7700 PWs) bands (ev): -63.8850 -63.8850 -63.8849 -63.8849 -53.8545 -53.8545 -53.8399 -53.8399 -53.8282 -53.8282 -53.8282 -53.8282 -30.8388 -30.8388 -30.8381 -30.8381 -30.5527 -30.5527 -30.5517 -30.5517 -30.5515 -30.5515 -30.5506 -30.5506 -28.3155 -28.3155 -28.2825 -28.2825 -28.2539 -28.2539 -28.2085 -28.2085 -27.5515 -27.5515 -27.4846 -27.4846 -27.4747 -27.4747 -27.4091 -27.4091 -27.3901 -27.3901 -27.3535 -27.3535 -27.3365 -27.3365 -27.3113 -27.3113 -8.6181 -8.6181 -8.2709 -8.2709 -8.0530 -8.0530 -8.0162 -8.0162 -7.9492 -7.9492 -7.7937 -7.7937 -7.7885 -7.7885 -7.7438 -7.7438 3.9884 3.9884 4.4370 4.4370 4.6952 4.6952 4.7118 4.7118 4.8212 4.8212 4.9168 4.9168 5.0559 5.0559 5.2424 5.2424 5.3824 5.3824 5.6063 5.6063 5.7098 5.7098 5.9163 5.9163 5.9792 5.9792 6.1822 6.1822 6.1851 6.1851 6.3597 6.3597 6.5073 6.5073 6.5971 6.5971 6.6061 6.6061 7.0735 7.0735 7.1139 7.1139 7.4483 7.4483 7.4584 7.4584 7.7331 7.7331 11.1272 11.1272 11.2277 11.2277 11.4629 11.4629 11.6175 11.6175 11.7071 11.7071 11.8051 11.8051 11.9214 11.9214 12.0181 12.0181 12.2519 12.2519 12.3375 12.3375 12.3776 12.3776 12.3963 12.3963 13.7301 13.7301 13.7981 13.7981 13.9534 13.9534 14.0109 14.0109 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 0.8819 0.8819 0.0102 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7711 PWs) bands (ev): -63.8850 -63.8850 -63.8849 -63.8849 -53.8519 -53.8519 -53.8424 -53.8424 -53.8282 -53.8282 -53.8282 -53.8282 -30.8387 -30.8387 -30.8383 -30.8383 -30.5526 -30.5526 -30.5518 -30.5518 -30.5514 -30.5514 -30.5506 -30.5506 -28.3088 -28.3088 -28.2865 -28.2865 -28.2466 -28.2466 -28.2156 -28.2156 -27.5477 -27.5477 -27.4937 -27.4937 -27.4645 -27.4645 -27.4085 -27.4085 -27.3913 -27.3913 -27.3540 -27.3540 -27.3412 -27.3412 -27.3145 -27.3145 -8.5551 -8.5551 -8.2641 -8.2641 -8.0730 -8.0730 -8.0559 -8.0559 -7.9116 -7.9116 -7.8217 -7.8217 -7.7979 -7.7979 -7.7630 -7.7630 4.0989 4.0989 4.4341 4.4341 4.5720 4.5720 4.7917 4.7917 4.8731 4.8731 4.9700 4.9700 5.1130 5.1130 5.2942 5.2942 5.3798 5.3798 5.6450 5.6450 5.6978 5.6978 5.9386 5.9386 5.9886 5.9886 6.1392 6.1392 6.1855 6.1855 6.3385 6.3385 6.5520 6.5520 6.5906 6.5906 6.7555 6.7555 6.7670 6.7670 7.1573 7.1573 7.3040 7.3040 7.4587 7.4587 7.4977 7.4977 11.2103 11.2103 11.3432 11.3432 11.4480 11.4480 11.6352 11.6352 11.6730 11.6730 11.8870 11.8870 11.9449 11.9449 12.0382 12.0382 12.2970 12.2970 12.3382 12.3382 12.3568 12.3568 12.3779 12.3779 13.4726 13.4726 13.4947 13.4947 13.8371 13.8371 13.8562 13.8562 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 0.6703 0.6703 0.1128 0.1128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7696 PWs) bands (ev): -63.8849 -63.8849 -63.8849 -63.8849 -53.8490 -53.8490 -53.8454 -53.8454 -53.8282 -53.8282 -53.8282 -53.8282 -30.8385 -30.8385 -30.8384 -30.8384 -30.5526 -30.5526 -30.5520 -30.5520 -30.5513 -30.5513 -30.5506 -30.5506 -28.3039 -28.3039 -28.2898 -28.2898 -28.2377 -28.2377 -28.2243 -28.2243 -27.5436 -27.5436 -27.5016 -27.5016 -27.4545 -27.4545 -27.4098 -27.4098 -27.3907 -27.3907 -27.3641 -27.3641 -27.3364 -27.3364 -27.3165 -27.3165 -8.4526 -8.4526 -8.3789 -8.3789 -8.0773 -8.0773 -7.9799 -7.9799 -7.9207 -7.9207 -7.8257 -7.8257 -7.8180 -7.8180 -7.7948 -7.7948 4.2339 4.2339 4.2771 4.2771 4.5954 4.5954 4.8091 4.8091 4.8168 4.8168 5.0343 5.0343 5.2904 5.2904 5.4378 5.4378 5.4749 5.4749 5.5170 5.5170 5.7595 5.7595 5.9604 5.9604 6.0143 6.0143 6.0373 6.0373 6.0908 6.0908 6.3134 6.3134 6.4718 6.4718 6.5292 6.5292 6.7287 6.7287 6.7890 6.7890 7.0058 7.0058 7.2371 7.2371 7.3829 7.3829 7.6660 7.6660 11.1648 11.1648 11.2919 11.2919 11.6058 11.6058 11.6931 11.6931 11.7253 11.7253 11.8840 11.8840 11.9619 11.9619 12.0012 12.0012 12.3106 12.3106 12.3117 12.3117 12.3577 12.3577 12.3825 12.3825 13.2999 13.2999 13.3014 13.3014 13.7401 13.7401 13.7610 13.7610 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 0.9467 0.9467 0.0282 0.0282 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.6449 ev ! total energy = -1096.06445967 Ry Harris-Foulkes estimate = -1096.06445968 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -523.38243987 Ry hartree contribution = 313.22210526 Ry xc contribution = -176.54714579 Ry ewald contribution = -709.35605370 Ry smearing contrib. (-TS) = -0.00092556 Ry convergence has been achieved in 18 iterations Writing output data file MgV2O4.save init_run : 4.17s CPU 4.37s WALL ( 1 calls) electrons : 230.63s CPU 234.80s WALL ( 1 calls) Called by init_run: wfcinit : 3.58s CPU 3.64s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 196.65s CPU 198.25s WALL ( 18 calls) sum_band : 30.73s CPU 31.92s WALL ( 18 calls) v_of_rho : 0.36s CPU 0.37s WALL ( 19 calls) v_h : 0.03s CPU 0.03s WALL ( 19 calls) v_xc : 0.33s CPU 0.34s WALL ( 19 calls) newd : 2.54s CPU 3.96s WALL ( 19 calls) mix_rho : 0.22s CPU 0.22s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.41s WALL ( 703 calls) cegterg : 191.80s CPU 193.24s WALL ( 342 calls) Called by sum_band: sum_band:bec : 2.30s CPU 2.35s WALL ( 342 calls) addusdens : 2.34s CPU 3.31s WALL ( 18 calls) Called by *egterg: h_psi : 110.46s CPU 111.36s WALL ( 1563 calls) s_psi : 9.37s CPU 9.33s WALL ( 1563 calls) g_psi : 0.22s CPU 0.21s WALL ( 1202 calls) cdiaghg : 51.52s CPU 52.17s WALL ( 1544 calls) cegterg:over : 7.86s CPU 7.85s WALL ( 1202 calls) cegterg:upda : 6.79s CPU 6.73s WALL ( 1202 calls) cegterg:last : 2.50s CPU 2.48s WALL ( 342 calls) cdiaghg:chol : 3.31s CPU 3.32s WALL ( 1544 calls) cdiaghg:inve : 2.50s CPU 2.58s WALL ( 1544 calls) cdiaghg:para : 4.35s CPU 4.55s WALL ( 3088 calls) Called by h_psi: h_psi:vloc : 92.26s CPU 93.20s WALL ( 1563 calls) h_psi:vnl : 17.95s CPU 17.89s WALL ( 1563 calls) add_vuspsi : 9.22s CPU 9.23s WALL ( 1563 calls) General routines calbec : 12.17s CPU 12.13s WALL ( 1905 calls) fft : 0.97s CPU 1.02s WALL ( 573 calls) ffts : 0.06s CPU 0.05s WALL ( 148 calls) fftw : 99.37s CPU 100.37s WALL ( 596400 calls) interpolate : 0.25s CPU 0.24s WALL ( 148 calls) Parallel routines fft_scatter : 32.31s CPU 32.73s WALL ( 597121 calls) PWSCF : 3m59.75s CPU 4m 6.36s WALL This run was terminated on: 20:13:11 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=