Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 7:32 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 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 56 15 4138 3112 443 Max 69 57 16 4144 3143 452 Sum 2431 2029 559 149041 112559 16105 bravais-lattice index = 14 lattice parameter (alat) = 9.5826 a.u. unit-cell volume = 1163.8479 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 80.0000 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)= 9.582612 celldm(2)= 1.000000 celldm(3)= 1.527263 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 1.527263 ) 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 0.654766 ) 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 for 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) Co 17.00 58.93320 Co( 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2182553), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2182553), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2182553), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2182553), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2182553), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 149041 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 112559 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.98 Mb ( 792, 164) NL pseudopotentials 1.82 Mb ( 396, 302) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4140) G-vector shells 0.02 Mb ( 2003) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.93 Mb ( 792, 656) Each subspace H/S matrix 0.41 Mb ( 164, 164) Each matrix 1.51 Mb ( 302, 2, 164) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 135.99313, renormalised to 136.00000 Starting wfc are 178 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 63.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 16.5 secs total energy = -1883.38635448 Ry Harris-Foulkes estimate = -1884.53219988 Ry estimated scf accuracy < 1.59675715 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 2.3 total cpu time spent up to now is 27.0 secs total energy = -1883.32632971 Ry Harris-Foulkes estimate = -1884.04466260 Ry estimated scf accuracy < 1.29935506 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-04, avg # of iterations = 3.3 total cpu time spent up to now is 37.0 secs total energy = -1883.36793912 Ry Harris-Foulkes estimate = -1884.35382461 Ry estimated scf accuracy < 4.28212320 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-04, avg # of iterations = 2.5 total cpu time spent up to now is 46.0 secs total energy = -1883.84409688 Ry Harris-Foulkes estimate = -1883.84841226 Ry estimated scf accuracy < 0.00899628 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-06, avg # of iterations = 4.3 total cpu time spent up to now is 59.0 secs total energy = -1883.84449433 Ry Harris-Foulkes estimate = -1883.84986848 Ry estimated scf accuracy < 0.01559477 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-06, avg # of iterations = 3.7 total cpu time spent up to now is 69.5 secs total energy = -1883.84726815 Ry Harris-Foulkes estimate = -1883.84792020 Ry estimated scf accuracy < 0.00225711 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-06, avg # of iterations = 3.1 total cpu time spent up to now is 78.3 secs total energy = -1883.84756635 Ry Harris-Foulkes estimate = -1883.84759173 Ry estimated scf accuracy < 0.00005047 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-08, avg # of iterations = 2.1 total cpu time spent up to now is 87.4 secs total energy = -1883.84757956 Ry Harris-Foulkes estimate = -1883.84758145 Ry estimated scf accuracy < 0.00000557 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-09, avg # of iterations = 2.0 total cpu time spent up to now is 95.5 secs total energy = -1883.84758035 Ry Harris-Foulkes estimate = -1883.84758045 Ry estimated scf accuracy < 0.00000026 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-10, avg # of iterations = 2.3 total cpu time spent up to now is 104.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14111 PWs) bands (ev): -78.2442 -78.2442 -78.2442 -78.2442 -78.2179 -78.2179 -78.2179 -78.2179 -78.2178 -78.2178 -78.2178 -78.2178 -62.9968 -62.9968 -43.9543 -43.9543 -43.9537 -43.9537 -43.9434 -43.9434 -43.9430 -43.9430 -43.8836 -43.8836 -43.8832 -43.8832 -42.3049 -42.3049 -42.3042 -42.3042 -42.2255 -42.2255 -42.2254 -42.2254 -42.2075 -42.2075 -42.2064 -42.2064 -42.1792 -42.1792 -42.1783 -42.1783 -42.1138 -42.1138 -42.1132 -42.1132 -42.1022 -42.1022 -42.1022 -42.1022 -29.9522 -29.9522 -29.6652 -29.6652 -29.6630 -29.6630 0.6242 0.6242 2.3953 2.3953 4.1503 4.1503 5.4098 5.4098 5.9442 5.9442 6.5467 6.5467 7.9091 7.9091 8.5026 8.5026 8.5813 8.5813 9.1856 9.1856 9.2871 9.2871 9.3442 9.3442 9.5369 9.5369 10.3341 10.3341 10.4239 10.4239 10.4467 10.4467 10.5673 10.5673 10.6557 10.6557 10.6646 10.6646 10.6947 10.6947 10.9672 10.9672 10.9752 10.9752 10.9896 10.9896 11.1577 11.1577 11.1661 11.1661 11.2646 11.2646 11.2738 11.2738 12.3339 12.3339 12.3404 12.3404 12.5256 12.5256 12.5480 12.5480 12.6858 12.6858 12.7275 12.7275 12.8148 12.8148 12.8223 12.8223 12.8503 12.8503 12.8807 12.8807 12.9120 12.9120 12.9262 12.9262 12.9304 12.9304 12.9681 12.9681 13.9036 13.9036 13.9073 13.9073 14.0961 14.0961 14.3309 14.3309 14.5004 14.5004 14.8709 14.8709 14.9407 14.9407 15.5482 15.5482 15.5744 15.5744 16.4078 16.4078 17.4822 17.4822 18.4117 18.4117 18.4482 18.4482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2183 ( 14076 PWs) bands (ev): -78.2445 -78.2445 -78.2432 -78.2432 -78.2176 -78.2176 -78.2175 -78.2175 -78.2175 -78.2175 -78.2175 -78.2175 -62.9968 -62.9968 -43.9540 -43.9540 -43.9537 -43.9537 -43.9431 -43.9431 -43.9430 -43.9430 -43.8834 -43.8834 -43.8832 -43.8832 -42.3046 -42.3046 -42.3042 -42.3042 -42.2254 -42.2254 -42.2253 -42.2253 -42.2072 -42.2072 -42.2066 -42.2066 -42.1787 -42.1787 -42.1786 -42.1786 -42.1136 -42.1136 -42.1133 -42.1133 -42.1022 -42.1022 -42.1020 -42.1020 -29.9522 -29.9522 -29.6652 -29.6652 -29.6630 -29.6630 0.8163 0.8163 1.8323 1.8323 4.8630 4.8630 5.4382 5.4382 6.0643 6.0643 6.3571 6.3571 7.7286 7.7286 8.7869 8.7869 8.7953 8.7953 8.8748 8.8748 9.2911 9.2911 9.3489 9.3489 9.6200 9.6200 9.6261 9.6261 9.7023 9.7023 10.3805 10.3805 10.3878 10.3878 10.5284 10.5284 10.5939 10.5939 10.9364 10.9364 10.9532 10.9532 10.9823 10.9823 10.9972 10.9972 11.1222 11.1222 11.3612 11.3612 11.3700 11.3700 11.3839 11.3839 12.2312 12.2312 12.2403 12.2403 12.7294 12.7294 12.7586 12.7586 12.8028 12.8028 12.8051 12.8051 12.8097 12.8097 12.8401 12.8401 12.8571 12.8571 12.9056 12.9056 12.9153 12.9153 12.9209 12.9209 13.2726 13.2726 13.3234 13.3234 13.9105 13.9105 13.9147 13.9147 14.3124 14.3124 14.4347 14.4347 14.5003 14.5003 14.6450 14.6450 15.3425 15.3425 15.6791 15.6791 16.1649 16.1649 16.2238 16.2238 17.4189 17.4189 18.1581 18.1581 18.2512 18.2512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 14084 PWs) bands (ev): -78.2419 -78.2419 -78.2414 -78.2414 -78.2203 -78.2203 -78.2195 -78.2195 -78.2178 -78.2178 -78.2175 -78.2175 -62.9968 -62.9968 -43.9509 -43.9509 -43.9504 -43.9504 -43.9402 -43.9402 -43.9396 -43.9396 -43.8885 -43.8885 -43.8882 -43.8882 -42.2963 -42.2963 -42.2955 -42.2955 -42.2247 -42.2247 -42.2245 -42.2245 -42.2071 -42.2071 -42.2060 -42.2060 -42.1777 -42.1777 -42.1771 -42.1771 -42.1194 -42.1194 -42.1188 -42.1188 -42.1094 -42.1094 -42.1093 -42.1093 -29.9522 -29.9522 -29.6652 -29.6652 -29.6630 -29.6630 0.9267 0.9267 2.6231 2.6231 4.4222 4.4222 4.8839 4.8839 5.5319 5.5319 5.6190 5.6190 7.8170 7.8170 7.9831 7.9831 8.6385 8.6385 9.0999 9.0999 9.2773 9.2773 9.2925 9.2925 9.8592 9.8592 10.0641 10.0641 10.5868 10.5868 10.7034 10.7034 10.7295 10.7295 10.7631 10.7631 10.8332 10.8332 10.9301 10.9301 10.9799 10.9799 11.0493 11.0493 11.1253 11.1253 11.1649 11.1649 11.3232 11.3232 11.3535 11.3535 11.4127 11.4127 11.8383 11.8383 12.1015 12.1015 12.3324 12.3324 12.3387 12.3387 12.6423 12.6423 12.7061 12.7061 12.7455 12.7455 12.7871 12.7871 12.8234 12.8234 12.8516 12.8516 12.9586 12.9586 13.1263 13.1263 13.1474 13.1474 13.2363 13.2363 13.8607 13.8607 14.2425 14.2425 14.2625 14.2625 14.7478 14.7478 15.0445 15.0445 15.2017 15.2017 15.7553 15.7553 15.8165 15.8165 16.0030 16.0030 17.1662 17.1662 17.3148 17.3148 17.8224 17.8224 18.6391 18.6391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2183 ( 14081 PWs) bands (ev): -78.2422 -78.2422 -78.2417 -78.2417 -78.2198 -78.2198 -78.2197 -78.2197 -78.2175 -78.2175 -78.2172 -78.2172 -62.9968 -62.9968 -43.9507 -43.9507 -43.9504 -43.9504 -43.9400 -43.9400 -43.9398 -43.9398 -43.8885 -43.8885 -43.8884 -43.8884 -42.2960 -42.2960 -42.2956 -42.2956 -42.2246 -42.2246 -42.2246 -42.2246 -42.2068 -42.2068 -42.2063 -42.2063 -42.1776 -42.1776 -42.1773 -42.1773 -42.1192 -42.1192 -42.1189 -42.1189 -42.1094 -42.1094 -42.1093 -42.1093 -29.9522 -29.9522 -29.6652 -29.6652 -29.6630 -29.6630 1.1153 1.1153 2.0971 2.0971 4.9385 4.9385 5.0051 5.0051 5.5344 5.5344 5.6294 5.6294 7.6867 7.6867 8.1983 8.1983 8.6410 8.6410 8.9274 8.9274 9.0227 9.0227 9.0817 9.0817 9.7561 9.7561 9.8383 9.8383 10.4099 10.4099 10.4949 10.4949 10.6969 10.6969 10.7344 10.7344 10.9559 10.9559 10.9986 10.9986 11.0571 11.0571 11.0792 11.0792 11.1106 11.1106 11.1592 11.1592 11.2967 11.2967 11.4452 11.4452 11.5584 11.5584 11.8118 11.8118 12.0352 12.0352 12.5478 12.5478 12.6333 12.6333 12.6687 12.6687 12.7861 12.7861 12.8269 12.8269 12.8374 12.8374 12.9256 12.9256 12.9819 12.9819 13.0136 13.0136 13.0865 13.0865 13.2682 13.2682 13.4357 13.4357 13.8915 13.8915 14.1119 14.1119 14.3978 14.3978 14.6512 14.6512 14.8073 14.8073 15.1501 15.1501 15.3242 15.3242 15.7742 15.7742 16.3729 16.3729 16.5603 16.5603 17.0821 17.0821 17.8874 17.8874 18.2429 18.2429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7905 0.7905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 14042 PWs) bands (ev): -78.2366 -78.2366 -78.2355 -78.2355 -78.2247 -78.2247 -78.2245 -78.2245 -78.2175 -78.2175 -78.2171 -78.2171 -62.9968 -62.9968 -43.9479 -43.9479 -43.9474 -43.9474 -43.9285 -43.9285 -43.9281 -43.9281 -43.9004 -43.9004 -43.9002 -43.9002 -42.2782 -42.2782 -42.2776 -42.2776 -42.2303 -42.2303 -42.2298 -42.2298 -42.2031 -42.2031 -42.2024 -42.2024 -42.1689 -42.1689 -42.1686 -42.1686 -42.1400 -42.1400 -42.1398 -42.1398 -42.1160 -42.1160 -42.1158 -42.1158 -29.9522 -29.9522 -29.6651 -29.6651 -29.6630 -29.6630 1.8131 1.8131 3.0355 3.0355 3.5108 3.5108 4.5443 4.5443 5.0649 5.0649 5.1818 5.1818 7.2860 7.2860 7.4969 7.4969 8.1295 8.1295 8.9814 8.9814 9.3411 9.3411 9.5587 9.5587 9.8228 9.8228 10.2456 10.2456 10.3192 10.3192 10.4358 10.4358 10.5842 10.5842 10.7488 10.7488 11.0975 11.0975 11.1985 11.1985 11.2391 11.2391 11.3447 11.3447 11.3935 11.3935 11.4480 11.4480 11.5136 11.5136 11.6791 11.6791 11.6997 11.6997 11.9007 11.9007 11.9565 11.9565 12.1185 12.1185 12.3257 12.3257 12.3488 12.3488 12.5019 12.5019 12.6636 12.6636 12.7666 12.7666 12.8238 12.8238 12.8499 12.8499 12.9323 12.9323 12.9567 12.9567 13.1741 13.1741 13.9915 13.9915 14.1789 14.1789 14.3090 14.3090 14.7293 14.7293 15.2654 15.2654 15.8757 15.8757 16.0688 16.0688 16.1423 16.1423 16.5947 16.5947 17.1113 17.1113 17.5766 17.5766 17.8270 17.8270 18.0954 18.0954 18.1984 18.1984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2183 ( 14071 PWs) bands (ev): -78.2368 -78.2368 -78.2366 -78.2366 -78.2250 -78.2250 -78.2247 -78.2247 -78.2172 -78.2172 -78.2170 -78.2170 -62.9968 -62.9968 -43.9477 -43.9477 -43.9475 -43.9475 -43.9285 -43.9285 -43.9282 -43.9282 -43.9006 -43.9006 -43.9004 -43.9004 -42.2780 -42.2780 -42.2777 -42.2777 -42.2302 -42.2302 -42.2300 -42.2300 -42.2031 -42.2031 -42.2026 -42.2026 -42.1689 -42.1689 -42.1687 -42.1687 -42.1401 -42.1401 -42.1398 -42.1398 -42.1161 -42.1161 -42.1159 -42.1159 -29.9522 -29.9522 -29.6652 -29.6652 -29.6630 -29.6630 1.9903 1.9903 2.7934 2.7934 3.4484 3.4484 4.2572 4.2572 5.2001 5.2001 5.3896 5.3896 7.6978 7.6978 7.7448 7.7448 8.5243 8.5243 8.7253 8.7253 9.0175 9.0175 9.3412 9.3412 9.4795 9.4795 9.8662 9.8662 10.3047 10.3047 10.4723 10.4723 10.6935 10.6935 10.8692 10.8692 11.1453 11.1453 11.1733 11.1733 11.2596 11.2596 11.2981 11.2981 11.3327 11.3327 11.4288 11.4288 11.4838 11.4838 11.5191 11.5191 11.7055 11.7055 11.9367 11.9367 12.1296 12.1296 12.1773 12.1773 12.2585 12.2585 12.3971 12.3971 12.7569 12.7569 12.7838 12.7838 12.8279 12.8279 12.9190 12.9190 12.9355 12.9355 12.9672 12.9672 13.2796 13.2796 13.4673 13.4673 13.5378 13.5378 13.9768 13.9768 14.0284 14.0284 14.8047 14.8047 15.0063 15.0063 15.6052 15.6052 15.6109 15.6109 16.0924 16.0924 16.5984 16.5984 16.9318 16.9318 17.2924 17.2924 17.5227 17.5227 17.7990 17.7990 18.4663 18.4663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2696 0.2696 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14056 PWs) bands (ev): -78.2383 -78.2383 -78.2371 -78.2371 -78.2235 -78.2235 -78.2234 -78.2234 -78.2176 -78.2176 -78.2169 -78.2169 -62.9968 -62.9968 -43.9480 -43.9480 -43.9478 -43.9478 -43.9318 -43.9318 -43.9315 -43.9315 -43.8974 -43.8974 -43.8973 -43.8973 -42.2819 -42.2819 -42.2814 -42.2814 -42.2292 -42.2292 -42.2290 -42.2290 -42.2038 -42.2038 -42.2031 -42.2031 -42.1723 -42.1723 -42.1719 -42.1719 -42.1319 -42.1319 -42.1317 -42.1317 -42.1169 -42.1169 -42.1168 -42.1168 -29.9522 -29.9522 -29.6652 -29.6652 -29.6630 -29.6630 1.5222 1.5222 3.0353 3.0353 4.2350 4.2350 4.3610 4.3610 4.8947 4.8947 4.9553 4.9553 7.5926 7.5926 7.7668 7.7668 8.4455 8.4455 9.0638 9.0638 9.1042 9.1042 9.4967 9.4967 9.8352 9.8352 10.1803 10.1803 10.2639 10.2639 10.5446 10.5446 10.7105 10.7105 10.8308 10.8308 10.8633 10.8633 10.9455 10.9455 11.2034 11.2034 11.2490 11.2490 11.3116 11.3116 11.3537 11.3537 11.4737 11.4737 11.7161 11.7161 11.8280 11.8280 11.8575 11.8575 11.9206 11.9206 12.1779 12.1779 12.3327 12.3327 12.5082 12.5082 12.5858 12.5858 12.6152 12.6152 12.6898 12.6898 12.6991 12.6991 12.8202 12.8202 13.0078 13.0078 13.1042 13.1042 13.2019 13.2019 13.8382 13.8382 13.9529 13.9529 14.2971 14.2971 15.1129 15.1129 15.1547 15.1547 15.2548 15.2548 16.2234 16.2234 16.2755 16.2755 16.5533 16.5533 16.8727 16.8727 16.9964 16.9964 17.1787 17.1787 17.4027 17.4027 18.2676 18.2676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2183 ( 14053 PWs) bands (ev): -78.2383 -78.2383 -78.2374 -78.2374 -78.2234 -78.2234 -78.2229 -78.2229 -78.2174 -78.2174 -78.2172 -78.2172 -62.9968 -62.9968 -43.9480 -43.9480 -43.9478 -43.9478 -43.9316 -43.9316 -43.9315 -43.9315 -43.8974 -43.8974 -43.8973 -43.8973 -42.2818 -42.2818 -42.2815 -42.2815 -42.2292 -42.2292 -42.2290 -42.2290 -42.2035 -42.2035 -42.2032 -42.2032 -42.1722 -42.1722 -42.1720 -42.1720 -42.1318 -42.1318 -42.1317 -42.1317 -42.1169 -42.1169 -42.1168 -42.1168 -29.9522 -29.9522 -29.6652 -29.6652 -29.6630 -29.6630 1.7035 1.7035 2.5974 2.5974 4.2768 4.2768 4.4969 4.4969 4.7939 4.7939 5.1592 5.1592 7.5540 7.5540 8.3246 8.3246 8.6554 8.6554 8.7908 8.7908 9.0067 9.0067 9.2377 9.2377 9.7826 9.7826 10.1149 10.1149 10.1620 10.1620 10.3709 10.3709 10.7113 10.7113 10.8418 10.8418 10.9196 10.9196 10.9284 10.9284 11.0500 11.0500 11.2702 11.2702 11.3009 11.3009 11.3389 11.3389 11.5607 11.5607 11.5716 11.5716 11.7582 11.7582 11.8087 11.8087 12.1118 12.1118 12.2556 12.2556 12.4617 12.4617 12.4955 12.4955 12.6072 12.6072 12.6602 12.6602 12.7978 12.7978 12.8716 12.8716 13.1112 13.1112 13.1526 13.1526 13.2290 13.2290 13.3121 13.3121 13.4780 13.4780 13.9067 13.9067 14.1967 14.1967 14.3366 14.3366 14.9016 14.9016 15.0384 15.0384 16.1795 16.1795 16.3064 16.3064 16.5070 16.5070 16.6790 16.6790 16.9655 16.9655 17.3854 17.3854 17.4407 17.4407 18.8095 18.8095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1438 0.1438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 14064 PWs) bands (ev): -78.2338 -78.2338 -78.2331 -78.2331 -78.2279 -78.2279 -78.2278 -78.2278 -78.2174 -78.2174 -78.2170 -78.2170 -62.9968 -62.9968 -43.9471 -43.9471 -43.9466 -43.9466 -43.9213 -43.9213 -43.9209 -43.9209 -43.9079 -43.9079 -43.9077 -43.9077 -42.2686 -42.2686 -42.2680 -42.2680 -42.2383 -42.2383 -42.2376 -42.2376 -42.2010 -42.2010 -42.2003 -42.2003 -42.1610 -42.1610 -42.1608 -42.1608 -42.1476 -42.1476 -42.1472 -42.1472 -42.1213 -42.1213 -42.1211 -42.1211 -29.9522 -29.9522 -29.6652 -29.6652 -29.6630 -29.6630 2.6399 2.6399 2.6737 2.6737 3.7594 3.7594 3.8596 3.8596 4.4170 4.4170 5.3308 5.3308 7.3043 7.3043 7.3457 7.3457 8.4433 8.4433 8.5972 8.5972 9.7299 9.7299 9.7737 9.7737 9.9380 9.9380 10.0456 10.0456 10.3228 10.3228 10.5493 10.5493 10.5554 10.5554 10.6471 10.6471 10.9375 10.9375 10.9559 10.9559 11.1251 11.1251 11.2200 11.2200 11.2544 11.2544 11.6726 11.6726 11.7783 11.7783 11.8993 11.8993 11.9688 11.9688 12.0426 12.0426 12.0869 12.0869 12.1348 12.1348 12.2584 12.2584 12.3148 12.3148 12.3653 12.3653 12.5432 12.5432 12.6568 12.6568 12.6664 12.6664 12.7127 12.7127 12.8214 12.8214 13.1750 13.1750 13.2375 13.2375 13.9767 13.9767 14.2947 14.2947 14.6826 14.6826 14.8910 14.8910 15.4932 15.4932 15.6003 15.6003 15.9663 15.9663 16.3240 16.3240 16.8245 16.8245 17.3072 17.3072 17.3275 17.3275 17.6853 17.6853 18.0430 18.0430 18.1658 18.1658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2183 ( 14057 PWs) bands (ev): -78.2337 -78.2337 -78.2332 -78.2332 -78.2277 -78.2277 -78.2276 -78.2276 -78.2174 -78.2174 -78.2172 -78.2172 -62.9968 -62.9968 -43.9470 -43.9470 -43.9467 -43.9467 -43.9211 -43.9211 -43.9209 -43.9209 -43.9079 -43.9079 -43.9078 -43.9078 -42.2684 -42.2684 -42.2682 -42.2682 -42.2381 -42.2381 -42.2377 -42.2377 -42.2008 -42.2008 -42.2005 -42.2005 -42.1609 -42.1609 -42.1608 -42.1608 -42.1475 -42.1475 -42.1473 -42.1473 -42.1213 -42.1213 -42.1211 -42.1211 -29.9522 -29.9522 -29.6652 -29.6652 -29.6630 -29.6630 2.7713 2.7713 2.8524 2.8524 3.3946 3.3946 3.8117 3.8117 4.2653 4.2653 5.1886 5.1886 7.8385 7.8385 7.9898 7.9898 8.5279 8.5279 8.8296 8.8296 9.2451 9.2451 9.5305 9.5305 9.6212 9.6212 10.0723 10.0723 10.1015 10.1015 10.4388 10.4388 10.6921 10.6921 10.8087 10.8087 10.9510 10.9510 10.9731 10.9731 11.1285 11.1285 11.1540 11.1540 11.2357 11.2357 11.5191 11.5191 11.6758 11.6758 11.8017 11.8017 11.8685 11.8685 11.9779 11.9779 12.1128 12.1128 12.1773 12.1773 12.2644 12.2644 12.3088 12.3088 12.4843 12.4843 12.5778 12.5778 12.6416 12.6416 12.8464 12.8464 13.0256 13.0256 13.1469 13.1469 13.3009 13.3009 13.4956 13.4956 13.7380 13.7380 13.9411 13.9411 14.1001 14.1001 14.6137 14.6137 14.8130 14.8130 14.9609 14.9609 15.8019 15.8019 16.0951 16.0951 16.6763 16.6763 17.7033 17.7033 18.2083 18.2083 18.5707 18.5707 18.7171 18.7171 18.8111 18.8111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0441 0.0441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.4537 ev ! total energy = -1883.84758039 Ry Harris-Foulkes estimate = -1883.84758039 Ry estimated scf accuracy < 8.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1347.80784475 Ry hartree contribution = 736.82143936 Ry xc contribution = -232.30439701 Ry ewald contribution = -1040.55623265 Ry smearing contrib. (-TS) = -0.00054533 Ry convergence has been achieved in 10 iterations Writing output data file MgxCoGex6.save init_run : 3.24s CPU 3.59s WALL ( 1 calls) electrons : 96.78s CPU 99.86s WALL ( 1 calls) Called by init_run: wfcinit : 2.86s CPU 3.00s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 84.83s CPU 87.42s WALL ( 10 calls) sum_band : 11.04s CPU 11.13s 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 : 0.77s CPU 0.78s WALL ( 11 calls) mix_rho : 0.08s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.26s WALL ( 210 calls) cegterg : 81.50s CPU 83.84s WALL ( 100 calls) Called by sum_band: sum_band:bec : 0.14s CPU 0.13s WALL ( 100 calls) addusdens : 0.20s CPU 0.20s WALL ( 10 calls) Called by *egterg: h_psi : 52.38s CPU 52.88s WALL ( 397 calls) s_psi : 3.17s CPU 3.17s WALL ( 397 calls) g_psi : 0.12s CPU 0.13s WALL ( 287 calls) cdiaghg : 15.40s CPU 15.65s WALL ( 387 calls) cegterg:over : 4.68s CPU 4.68s WALL ( 287 calls) cegterg:upda : 3.91s CPU 3.92s WALL ( 287 calls) cegterg:last : 1.60s CPU 1.61s WALL ( 100 calls) cdiaghg:chol : 1.04s CPU 1.01s WALL ( 387 calls) cdiaghg:inve : 0.75s CPU 0.79s WALL ( 387 calls) cdiaghg:para : 1.36s CPU 1.38s WALL ( 774 calls) Called by h_psi: h_psi:vloc : 43.04s CPU 43.45s WALL ( 397 calls) h_psi:vnl : 9.03s CPU 9.07s WALL ( 397 calls) add_vuspsi : 4.60s CPU 4.60s WALL ( 397 calls) General routines calbec : 6.08s CPU 6.12s WALL ( 497 calls) fft : 0.19s CPU 0.16s WALL ( 325 calls) ffts : 0.04s CPU 0.04s WALL ( 84 calls) fftw : 48.31s CPU 48.76s WALL ( 205136 calls) interpolate : 0.08s CPU 0.08s WALL ( 84 calls) Parallel routines fft_scatter : 14.32s CPU 13.72s WALL ( 205545 calls) PWSCF : 1m44.12s CPU 1m49.79s WALL This run was terminated on: 17: 9:22 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=