Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 7: 4 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 67 41 11 4291 2035 303 Max 68 42 12 4298 2068 310 Sum 2419 1495 421 154517 73941 11055 bravais-lattice index = 14 lattice parameter (alat) = 9.5752 a.u. unit-cell volume = 1207.1326 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 3 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.575242 celldm(2)= 1.000000 celldm(3)= 1.587724 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.587724 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.629832 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Fe 8.00 55.84500 Fe( 1.00) Mg 10.00 24.30500 Mg( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2099441), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2099441), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2099441), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2099441), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2099441), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2099441), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2099441), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 154517 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 73941 G-vectors FFT dimensions: ( 48, 48, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.85 Mb ( 566, 98) NL pseudopotentials 1.30 Mb ( 283, 302) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4293) G-vector shells 0.02 Mb ( 2028) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.39 Mb ( 566, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.90 Mb ( 302, 2, 98) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 81.99165, renormalised to 82.00000 Starting wfc are 166 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 54.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 10.7 secs total energy = -564.41853689 Ry Harris-Foulkes estimate = -565.07079617 Ry estimated scf accuracy < 0.85826970 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 4.7 total cpu time spent up to now is 20.2 secs total energy = -563.51102784 Ry Harris-Foulkes estimate = -566.18667071 Ry estimated scf accuracy < 11.76352587 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 5.1 total cpu time spent up to now is 29.3 secs total energy = -564.87429499 Ry Harris-Foulkes estimate = -564.92197259 Ry estimated scf accuracy < 0.18562501 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 2.6 total cpu time spent up to now is 34.8 secs total energy = -564.89339391 Ry Harris-Foulkes estimate = -564.90374256 Ry estimated scf accuracy < 0.02859268 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-05, avg # of iterations = 3.0 total cpu time spent up to now is 40.8 secs total energy = -564.89942438 Ry Harris-Foulkes estimate = -564.90127184 Ry estimated scf accuracy < 0.00642384 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-06, avg # of iterations = 4.0 total cpu time spent up to now is 46.9 secs total energy = -564.90029910 Ry Harris-Foulkes estimate = -564.90038176 Ry estimated scf accuracy < 0.00019338 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-07, avg # of iterations = 4.6 total cpu time spent up to now is 54.7 secs total energy = -564.90037942 Ry Harris-Foulkes estimate = -564.90038515 Ry estimated scf accuracy < 0.00001442 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 2.1 total cpu time spent up to now is 60.4 secs total energy = -564.90038180 Ry Harris-Foulkes estimate = -564.90038241 Ry estimated scf accuracy < 0.00000143 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-09, avg # of iterations = 3.1 total cpu time spent up to now is 66.1 secs total energy = -564.90038221 Ry Harris-Foulkes estimate = -564.90038225 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 3.2 total cpu time spent up to now is 72.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9199 PWs) bands (ev): -65.4868 -65.4868 -32.4286 -32.4286 -32.1425 -32.1425 -32.1384 -32.1384 -1.6704 -1.6704 -0.0725 -0.0725 1.7015 1.7015 3.0793 3.0793 3.6484 3.6484 4.2425 4.2425 5.5263 5.5263 6.2782 6.2782 6.3587 6.3587 6.9155 6.9155 6.9849 6.9849 7.0487 7.0487 7.1341 7.1341 8.0011 8.0011 8.1293 8.1293 8.1631 8.1631 8.2349 8.2349 8.2446 8.2446 8.2564 8.2564 8.4008 8.4008 8.4091 8.4091 8.7882 8.7882 8.7939 8.7939 8.8506 8.8506 8.8658 8.8658 8.9361 8.9361 9.0146 9.0146 10.2505 10.2505 10.2615 10.2615 10.3197 10.3197 10.3241 10.3241 10.7752 10.7752 10.7820 10.7820 10.8024 10.8024 10.8132 10.8132 10.8303 10.8303 10.8818 10.8818 10.8949 10.8949 10.9488 10.9488 10.9493 10.9493 11.0116 11.0116 11.9122 11.9122 12.0023 12.0023 12.0265 12.0265 12.0820 12.0820 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 0.9999 0.9999 0.9998 0.9998 0.9909 0.9909 0.9765 0.9765 0.4409 0.4409 0.4324 0.4324 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2099 ( 9235 PWs) bands (ev): -65.4868 -65.4868 -32.4287 -32.4287 -32.1425 -32.1425 -32.1384 -32.1384 -1.5046 -1.5046 -0.5466 -0.5466 2.3238 2.3238 3.0837 3.0837 3.7673 3.7673 4.0562 4.0562 5.3098 5.3098 6.3444 6.3444 6.5481 6.5481 6.6295 6.6295 6.9878 6.9878 7.0515 7.0515 7.3081 7.3081 7.3453 7.3453 7.3936 7.3936 8.1674 8.1674 8.1863 8.1863 8.1950 8.1950 8.2904 8.2904 8.6818 8.6818 8.7095 8.7095 8.7291 8.7291 8.7908 8.7908 8.8034 8.8034 8.9828 8.9828 9.0210 9.0210 9.0394 9.0394 10.0293 10.0293 10.0414 10.0414 10.7633 10.7633 10.7758 10.7758 10.7981 10.7981 10.8145 10.8145 10.8366 10.8366 10.8965 10.8965 10.9067 10.9067 10.9073 10.9073 10.9344 10.9344 10.9691 10.9691 11.1350 11.1350 11.1699 11.1699 12.0268 12.0268 12.0317 12.0317 12.2283 12.2283 12.2662 12.2662 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 0.9999 0.9999 0.9997 0.9997 0.9736 0.9736 0.9457 0.9457 0.9436 0.9436 0.6957 0.6957 0.1506 0.1506 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 0.1925-0.0000 ( 9238 PWs) bands (ev): -65.4868 -65.4868 -32.4287 -32.4287 -32.1426 -32.1426 -32.1384 -32.1384 -1.4602 -1.4602 0.0910 0.0910 1.8912 1.8912 2.7453 2.7453 3.3396 3.3396 3.4763 3.4763 5.4680 5.4680 5.8393 5.8393 6.3737 6.3737 6.7886 6.7886 6.9819 6.9819 7.0005 7.0005 7.4330 7.4330 7.8822 7.8822 8.1328 8.1328 8.2941 8.2941 8.3159 8.3159 8.3728 8.3728 8.4216 8.4216 8.6618 8.6618 8.8010 8.8010 8.8080 8.8080 8.8578 8.8578 8.8905 8.8905 9.0153 9.0153 9.0223 9.0223 9.0955 9.0955 9.7550 9.7550 9.9660 9.9660 10.3287 10.3287 10.3412 10.3412 10.6931 10.6931 10.7345 10.7345 10.8201 10.8201 10.8224 10.8224 10.8483 10.8483 10.8687 10.8687 10.9416 10.9416 10.9937 10.9937 11.0763 11.0763 11.0982 11.0982 11.9519 11.9519 12.1447 12.1447 12.1992 12.1992 12.2246 12.2246 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 0.9999 0.9999 0.9999 0.9999 0.9992 0.9992 0.9965 0.9965 0.5734 0.5734 0.0284 0.0284 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2099 ( 9254 PWs) bands (ev): -65.4868 -65.4868 -32.4287 -32.4287 -32.1426 -32.1426 -32.1385 -32.1385 -1.2964 -1.2964 -0.3618 -0.3618 2.4437 2.4437 2.7751 2.7751 3.3694 3.3694 3.4547 3.4547 5.2821 5.2821 6.0342 6.0342 6.2412 6.2412 6.6286 6.6286 6.7023 6.7023 6.7985 6.7985 7.4522 7.4522 7.5958 7.5958 8.0110 8.0110 8.1943 8.1943 8.4065 8.4065 8.4236 8.4236 8.6082 8.6082 8.6993 8.6993 8.8142 8.8142 8.8437 8.8437 8.8634 8.8634 8.8881 8.8881 9.0216 9.0216 9.1223 9.1223 9.1738 9.1738 9.7212 9.7212 9.9156 9.9156 10.6421 10.6421 10.7055 10.7055 10.7335 10.7335 10.7917 10.7917 10.8506 10.8506 10.8560 10.8560 10.8900 10.8900 10.9163 10.9163 10.9669 10.9669 11.0098 11.0098 11.1281 11.1281 11.2851 11.2851 11.9721 11.9721 12.0888 12.0888 12.2926 12.2926 12.3601 12.3601 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 0.9991 0.9991 0.9986 0.9986 0.9835 0.9835 0.8960 0.8960 0.1733 0.1733 0.0089 0.0089 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 0.3849-0.0000 ( 9218 PWs) bands (ev): -65.4868 -65.4868 -32.4287 -32.4287 -32.1426 -32.1426 -32.1384 -32.1384 -0.8388 -0.8388 0.5337 0.5337 1.5654 1.5654 2.3887 2.3887 2.4979 2.4979 2.9474 2.9474 5.1149 5.1149 5.3344 5.3344 5.9641 5.9641 6.6830 6.6830 7.1014 7.1014 7.1944 7.1944 7.2665 7.2665 7.8644 7.8644 7.9265 7.9265 8.0983 8.0983 8.3457 8.3457 8.6476 8.6476 8.8944 8.8944 8.9183 8.9183 8.9938 8.9938 9.0602 9.0602 9.0930 9.0930 9.1490 9.1490 9.3416 9.3416 9.3698 9.3698 9.4907 9.4907 9.6900 9.6900 9.8252 9.8252 10.1695 10.1695 10.3170 10.3170 10.4673 10.4673 10.4999 10.4999 10.5370 10.5370 10.7625 10.7625 10.8546 10.8546 10.8893 10.8893 10.9592 10.9592 10.9858 10.9858 11.0479 11.0479 11.5792 11.5792 11.9577 11.9577 12.1340 12.1340 12.6029 12.6029 12.6605 12.6605 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 0.9988 0.9988 0.9843 0.9843 0.2693 0.2693 0.0494 0.0494 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2099 ( 9228 PWs) bands (ev): -65.4868 -65.4868 -32.4287 -32.4287 -32.1426 -32.1426 -32.1384 -32.1384 -0.6811 -0.6811 0.1597 0.1597 1.6346 1.6346 2.2784 2.2784 2.8350 2.8350 2.9603 2.9603 5.3016 5.3016 5.5114 5.5114 6.2870 6.2870 6.3230 6.3230 6.6188 6.6188 7.0099 7.0099 7.1217 7.1217 7.5156 7.5156 8.1044 8.1044 8.3294 8.3294 8.3524 8.3524 8.6432 8.6432 8.8997 8.8997 8.9464 8.9464 8.9999 8.9999 9.0196 9.0196 9.1054 9.1054 9.2110 9.2110 9.2888 9.2888 9.3102 9.3102 9.4127 9.4127 9.8166 9.8166 9.8853 9.8853 10.2833 10.2833 10.4080 10.4080 10.4238 10.4238 10.6204 10.6204 10.8569 10.8569 10.8786 10.8786 10.8981 10.8981 10.9472 10.9472 10.9714 10.9714 11.0523 11.0523 11.1727 11.1727 11.4117 11.4117 11.8965 11.8965 11.9851 11.9851 12.4932 12.4932 12.5347 12.5347 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 0.9985 0.9985 0.9928 0.9928 0.9704 0.9704 0.4717 0.4717 0.1305 0.1305 0.0004 0.0004 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 = 0.0000-0.5774 0.0000 ( 9272 PWs) bands (ev): -65.4868 -65.4868 -32.4287 -32.4287 -32.1426 -32.1426 -32.1385 -32.1385 0.1107 0.1107 0.1886 0.1886 1.1296 1.1296 1.8640 1.8640 2.7704 2.7704 2.8077 2.8077 4.7044 4.7044 5.1523 5.1523 5.7779 5.7779 6.5482 6.5482 6.9338 6.9338 7.3215 7.3215 7.7127 7.7127 7.7420 7.7420 8.0023 8.0023 8.1676 8.1676 8.2391 8.2391 8.3645 8.3645 8.9151 8.9151 8.9932 8.9932 9.0756 9.0756 9.1332 9.1332 9.3495 9.3495 9.5241 9.5241 9.5482 9.5482 9.6401 9.6401 9.6417 9.6417 9.6574 9.6574 9.8836 9.8836 9.9531 9.9531 10.1863 10.1863 10.2861 10.2861 10.3216 10.3216 10.5655 10.5655 10.7016 10.7016 10.8243 10.8243 10.8268 10.8268 10.8898 10.8898 10.9570 10.9570 11.0474 11.0474 12.0632 12.0632 12.0687 12.0687 12.0950 12.0950 12.7902 12.7902 13.1283 13.1283 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 0.9999 0.9999 0.9998 0.9998 0.9837 0.9837 0.3029 0.3029 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2099 ( 9238 PWs) bands (ev): -65.4868 -65.4868 -32.4287 -32.4287 -32.1426 -32.1426 -32.1385 -32.1385 0.2699 0.2699 0.3050 0.3050 0.8013 0.8013 1.5509 1.5509 2.8253 2.8253 2.9894 2.9894 5.3268 5.3268 5.3435 5.3435 6.1300 6.1300 6.2146 6.2146 6.7310 6.7310 6.9606 6.9606 7.1964 7.1964 7.5309 7.5309 7.8759 7.8759 8.1369 8.1369 8.3113 8.3113 8.6241 8.6241 8.9532 8.9532 9.0487 9.0487 9.1647 9.1647 9.1725 9.1725 9.2840 9.2840 9.3707 9.3707 9.4396 9.4396 9.4704 9.4704 9.8033 9.8033 9.8297 9.8297 9.9364 9.9364 10.0419 10.0419 10.0787 10.0787 10.2278 10.2278 10.5944 10.5944 10.8230 10.8230 10.8294 10.8294 10.8524 10.8524 10.9128 10.9128 10.9336 10.9336 11.2007 11.2007 11.2551 11.2551 11.4392 11.4392 11.6882 11.6882 12.0209 12.0209 12.8445 12.8445 13.0068 13.0068 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 0.9999 0.9999 0.9998 0.9998 0.9989 0.9989 0.9178 0.9178 0.7082 0.7082 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 9234 PWs) bands (ev): -65.4868 -65.4868 -32.4287 -32.4287 -32.1426 -32.1426 -32.1384 -32.1384 -1.0441 -1.0441 0.4019 0.4019 2.2190 2.2190 2.2388 2.2388 2.4816 2.4816 2.8328 2.8328 5.3054 5.3054 5.7442 5.7442 5.9955 5.9955 6.6387 6.6387 7.0553 7.0553 7.1778 7.1778 7.4537 7.4537 7.6952 7.6952 7.8940 7.8940 8.1790 8.1790 8.4334 8.4334 8.6005 8.6005 8.6275 8.6275 8.7432 8.7432 8.9532 8.9532 8.9825 8.9825 9.0260 9.0260 9.1156 9.1156 9.1899 9.1899 9.4287 9.4287 9.5620 9.5620 9.6359 9.6359 9.7298 9.7298 10.2274 10.2274 10.3192 10.3192 10.5030 10.5030 10.6360 10.6360 10.6646 10.6646 10.7673 10.7673 10.8170 10.8170 10.8241 10.8241 10.9550 10.9550 11.0412 11.0412 11.1056 11.1056 11.4657 11.4657 11.8674 11.8674 12.1997 12.1997 12.5859 12.5859 12.6860 12.6860 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 0.9999 0.9999 0.9999 0.9999 0.3342 0.3342 0.0009 0.0009 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 = 0.1667 0.2887 0.2099 ( 9232 PWs) bands (ev): -65.4868 -65.4868 -32.4287 -32.4287 -32.1426 -32.1426 -32.1384 -32.1384 -0.8844 -0.8844 -0.0053 -0.0053 2.2592 2.2592 2.5695 2.5695 2.6237 2.6237 2.7460 2.7460 5.2047 5.2047 5.8855 5.8855 6.3565 6.3565 6.4423 6.4423 6.6938 6.6938 6.7547 6.7547 7.4797 7.4797 7.7893 7.7893 7.8548 7.8548 8.0878 8.0878 8.4384 8.4384 8.6418 8.6418 8.6968 8.6968 8.7216 8.7216 8.8299 8.8299 9.0116 9.0116 9.0896 9.0896 9.1173 9.1173 9.2735 9.2735 9.3562 9.3562 9.4980 9.4980 9.7128 9.7128 9.7767 9.7767 10.3488 10.3488 10.5671 10.5671 10.5735 10.5735 10.6151 10.6151 10.7622 10.7622 10.8228 10.8228 10.8611 10.8611 10.9938 10.9938 11.0594 11.0594 11.1001 11.1001 11.1507 11.1507 11.3404 11.3404 11.8967 11.8967 12.1323 12.1323 12.1497 12.1497 12.6100 12.6101 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 0.9999 0.9999 0.9980 0.9980 0.0282 0.0282 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 k = 0.1667 0.4811-0.0000 ( 9248 PWs) bands (ev): -65.4868 -65.4868 -32.4287 -32.4287 -32.1426 -32.1426 -32.1385 -32.1385 -0.2336 -0.2336 0.7746 0.7746 1.1813 1.1813 1.8550 1.8550 2.2464 2.2464 2.7348 2.7348 4.9680 4.9680 5.1569 5.1569 6.0637 6.0637 6.3540 6.3540 7.2133 7.2133 7.3247 7.3247 7.6097 7.6097 7.7149 7.7149 8.1347 8.1347 8.1978 8.1978 8.3498 8.3498 8.3848 8.3848 8.8063 8.8063 8.8499 8.8499 8.9235 8.9235 9.0636 9.0636 9.0826 9.0826 9.4066 9.4066 9.4273 9.4273 9.7677 9.7677 9.8260 9.8260 9.8700 9.8700 9.9127 9.9127 9.9845 9.9845 10.2718 10.2718 10.3071 10.3071 10.3290 10.3290 10.4980 10.4980 10.6796 10.6796 10.7497 10.7497 10.7710 10.7710 10.7940 10.7940 11.0468 11.0468 11.1586 11.1586 11.8733 11.8733 12.1319 12.1319 12.1470 12.1470 12.6456 12.6456 13.1497 13.1503 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 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 k = 0.1667 0.4811 0.2099 ( 9228 PWs) bands (ev): -65.4868 -65.4868 -32.4287 -32.4287 -32.1426 -32.1426 -32.1385 -32.1385 -0.0832 -0.0832 0.6048 0.6048 1.1270 1.1270 1.7642 1.7642 2.1786 2.1786 2.8036 2.8036 5.2564 5.2564 5.7706 5.7706 6.0356 6.0356 6.5692 6.5692 6.6644 6.6644 7.1353 7.1353 7.2923 7.2923 7.6699 7.6699 7.9104 7.9104 8.1308 8.1308 8.3914 8.3914 8.6348 8.6348 8.7623 8.7623 8.8266 8.8266 8.9428 8.9428 9.0594 9.0594 9.1363 9.1363 9.2512 9.2512 9.5257 9.5257 9.5867 9.5867 9.7103 9.7103 9.8310 9.8310 10.0045 10.0045 10.1028 10.1028 10.2155 10.2155 10.3330 10.3330 10.4397 10.4397 10.6735 10.6735 10.6893 10.6893 10.8402 10.8402 10.9551 10.9551 11.0434 11.0434 11.2109 11.2109 11.3342 11.3342 11.4435 11.4435 11.8422 11.8422 11.9442 11.9442 12.4089 12.4089 12.4306 12.4306 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 0.9996 0.9996 0.3317 0.3317 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 9300 PWs) bands (ev): -65.4868 -65.4868 -32.4288 -32.4288 -32.1427 -32.1427 -32.1385 -32.1385 0.7053 0.7053 0.7281 0.7281 0.7332 0.7332 1.6088 1.6088 1.6129 1.6129 2.9339 2.9339 4.7485 4.7485 5.3759 5.3759 5.3817 5.3817 7.1889 7.1889 7.4198 7.4198 7.4359 7.4359 7.5323 7.5323 7.5346 7.5346 8.3180 8.3180 8.3365 8.3365 8.3391 8.3391 8.3468 8.3468 8.6050 8.6050 8.6054 8.6054 8.8884 8.8884 8.9009 8.9009 9.0320 9.0320 9.6319 9.6319 9.6571 9.6571 9.8209 9.8209 9.8754 9.8754 9.9485 9.9485 10.1179 10.1179 10.1305 10.1305 10.2170 10.2170 10.2968 10.2968 10.3306 10.3306 10.4084 10.4084 10.5469 10.5469 10.5932 10.5932 10.6006 10.6006 10.6194 10.6194 11.1948 11.1948 11.2276 11.2276 11.9191 11.9191 12.0057 12.0057 12.1551 12.1551 12.9797 12.9797 12.9985 12.9985 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 0.0000 0.0000 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 = 0.3333 0.5774 0.2099 ( 9225 PWs) bands (ev): -65.4868 -65.4868 -32.4287 -32.4287 -32.1426 -32.1426 -32.1384 -32.1384 0.7505 0.7505 0.9037 0.9037 0.9084 0.9084 1.3361 1.3361 1.3408 1.3408 2.6670 2.6670 5.3516 5.3516 5.8612 5.8612 5.8685 5.8685 6.8564 6.8564 6.8650 6.8650 6.9200 6.9200 7.6326 7.6326 7.6411 7.6411 8.1491 8.1491 8.1700 8.1700 8.5377 8.5377 8.5395 8.5395 8.6550 8.6550 8.7600 8.7600 8.7664 8.7664 8.9195 8.9195 8.9903 8.9903 9.3438 9.3438 9.5964 9.5964 9.6209 9.6209 9.7858 9.7858 9.8209 9.8209 10.1577 10.1577 10.2017 10.2017 10.2284 10.2284 10.2945 10.2945 10.3272 10.3272 10.3606 10.3606 10.5059 10.5059 10.8458 10.8458 10.8881 10.8881 11.1483 11.1483 11.2358 11.2358 11.3858 11.3858 11.7852 11.7852 11.8227 11.8227 11.9098 11.9098 12.1553 12.1553 12.2203 12.2203 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 0.9993 0.9993 0.9857 0.9857 0.0000 0.0000 0.0000 0.0000 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 10.9456 ev ! total energy = -564.90038224 Ry Harris-Foulkes estimate = -564.90038224 Ry estimated scf accuracy < 8.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -113.19862003 Ry hartree contribution = 131.86155492 Ry xc contribution = -242.65389410 Ry ewald contribution = -340.90811373 Ry smearing contrib. (-TS) = -0.00130929 Ry convergence has been achieved in 10 iterations Writing output data file MgxFeGex6.save init_run : 3.18s CPU 3.52s WALL ( 1 calls) electrons : 65.17s CPU 66.82s WALL ( 1 calls) Called by init_run: wfcinit : 2.63s CPU 2.74s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 55.82s CPU 56.51s WALL ( 10 calls) sum_band : 7.98s CPU 8.43s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.07s WALL ( 11 calls) newd : 1.29s CPU 1.71s WALL ( 11 calls) mix_rho : 0.05s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.21s WALL ( 294 calls) cegterg : 53.02s CPU 53.49s WALL ( 140 calls) Called by sum_band: sum_band:bec : 1.12s CPU 1.11s WALL ( 140 calls) addusdens : 0.63s CPU 1.02s WALL ( 10 calls) Called by *egterg: h_psi : 34.01s CPU 34.21s WALL ( 639 calls) s_psi : 3.21s CPU 3.23s WALL ( 639 calls) g_psi : 0.06s CPU 0.08s WALL ( 485 calls) cdiaghg : 10.96s CPU 11.18s WALL ( 625 calls) cegterg:over : 2.62s CPU 2.58s WALL ( 485 calls) cegterg:upda : 2.15s CPU 2.20s WALL ( 485 calls) cegterg:last : 0.76s CPU 0.74s WALL ( 141 calls) cdiaghg:chol : 0.66s CPU 0.68s WALL ( 625 calls) cdiaghg:inve : 0.46s CPU 0.49s WALL ( 625 calls) cdiaghg:para : 0.88s CPU 0.90s WALL ( 1250 calls) Called by h_psi: h_psi:vloc : 26.82s CPU 27.06s WALL ( 639 calls) h_psi:vnl : 7.02s CPU 7.03s WALL ( 639 calls) add_vuspsi : 3.66s CPU 3.68s WALL ( 639 calls) General routines calbec : 4.47s CPU 4.46s WALL ( 779 calls) fft : 0.14s CPU 0.15s WALL ( 325 calls) ffts : 0.03s CPU 0.03s WALL ( 84 calls) fftw : 29.24s CPU 29.56s WALL ( 189992 calls) interpolate : 0.08s CPU 0.07s WALL ( 84 calls) Parallel routines fft_scatter : 9.94s CPU 9.91s WALL ( 190401 calls) PWSCF : 1m11.86s CPU 1m14.96s WALL This run was terminated on: 18: 8:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=