Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:28:33 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 85 52 14 3111 1475 220 Max 86 53 15 3113 1496 225 Sum 3067 1891 517 112027 53497 7991 bravais-lattice index = 14 lattice parameter (alat) = 10.7353 a.u. unit-cell volume = 874.8468 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 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)= 10.735337 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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) Al 3.00 26.98150 Al( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 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 =( 1.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 112027 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 53497 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 382, 96) NL pseudopotentials 0.80 Mb ( 191, 276) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3113) G-vector shells 0.01 Mb ( 668) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.24 Mb ( 382, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.81 Mb ( 276, 2, 96) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 79.98909, renormalised to 80.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 50.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 11.2 secs total energy = -532.73383456 Ry Harris-Foulkes estimate = -535.31196510 Ry estimated scf accuracy < 3.58595797 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-03, avg # of iterations = 3.8 total cpu time spent up to now is 19.8 secs total energy = -534.13277380 Ry Harris-Foulkes estimate = -535.71521005 Ry estimated scf accuracy < 3.29283351 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-03, avg # of iterations = 1.3 total cpu time spent up to now is 24.7 secs total energy = -534.06212398 Ry Harris-Foulkes estimate = -534.38400706 Ry estimated scf accuracy < 0.51862875 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-04, avg # of iterations = 3.4 total cpu time spent up to now is 33.4 secs total energy = -534.80021542 Ry Harris-Foulkes estimate = -535.04444494 Ry estimated scf accuracy < 0.98119612 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-04, avg # of iterations = 1.0 total cpu time spent up to now is 38.2 secs total energy = -534.63586509 Ry Harris-Foulkes estimate = -534.81532201 Ry estimated scf accuracy < 0.50795101 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 3.8 total cpu time spent up to now is 45.6 secs total energy = -534.74370246 Ry Harris-Foulkes estimate = -534.74433171 Ry estimated scf accuracy < 0.00988114 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.24E-05, avg # of iterations = 9.6 total cpu time spent up to now is 54.7 secs total energy = -534.74348537 Ry Harris-Foulkes estimate = -534.74530025 Ry estimated scf accuracy < 0.00792142 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.90E-06, avg # of iterations = 4.1 total cpu time spent up to now is 60.6 secs total energy = -534.74324763 Ry Harris-Foulkes estimate = -534.74380577 Ry estimated scf accuracy < 0.00374025 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-06, avg # of iterations = 4.1 total cpu time spent up to now is 66.6 secs total energy = -534.74320655 Ry Harris-Foulkes estimate = -534.74347790 Ry estimated scf accuracy < 0.00190623 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-06, avg # of iterations = 4.7 total cpu time spent up to now is 72.6 secs total energy = -534.74276966 Ry Harris-Foulkes estimate = -534.74328278 Ry estimated scf accuracy < 0.00113001 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 4.7 total cpu time spent up to now is 81.3 secs total energy = -534.74315606 Ry Harris-Foulkes estimate = -534.74316320 Ry estimated scf accuracy < 0.00001496 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-08, avg # of iterations = 3.4 total cpu time spent up to now is 88.2 secs total energy = -534.74315960 Ry Harris-Foulkes estimate = -534.74315988 Ry estimated scf accuracy < 0.00000108 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 4.8 total cpu time spent up to now is 95.9 secs total energy = -534.74315999 Ry Harris-Foulkes estimate = -534.74316006 Ry estimated scf accuracy < 0.00000025 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-10, avg # of iterations = 3.7 total cpu time spent up to now is 104.3 secs total energy = -534.74315997 Ry Harris-Foulkes estimate = -534.74316014 Ry estimated scf accuracy < 0.00000041 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-10, avg # of iterations = 1.3 total cpu time spent up to now is 109.3 secs total energy = -534.74315997 Ry Harris-Foulkes estimate = -534.74315999 Ry estimated scf accuracy < 0.00000010 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 3.0 total cpu time spent up to now is 116.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6735 PWs) bands (ev): -64.8499 -64.8499 -64.8494 -64.8494 -31.8094 -31.8094 -31.8063 -31.8063 -31.5232 -31.5232 -31.5232 -31.5232 -31.5200 -31.5200 -31.5200 -31.5200 -11.7470 -11.7470 -10.1699 -10.1699 -9.6353 -9.6353 -9.6346 -9.6346 -9.6346 -9.6346 -9.2508 -9.2508 -9.2499 -9.2499 -9.2498 -9.2498 1.1716 1.1716 1.1732 1.1732 1.1732 1.1732 1.2303 1.2303 1.9306 1.9306 1.9306 1.9306 1.9389 1.9389 4.7833 4.7833 4.7833 4.7833 4.7969 4.7969 5.2831 5.2831 5.3016 5.3016 5.3016 5.3016 5.7882 5.7882 5.7882 5.7882 6.0780 6.0780 6.0968 6.0968 6.0969 6.0969 6.2951 6.2951 6.3124 6.3124 6.3124 6.3124 6.6951 6.6951 6.7332 6.7332 6.7332 6.7332 12.3373 12.3373 15.1644 15.1644 15.1715 15.1715 15.1715 15.1715 15.9428 15.9428 15.9488 15.9488 15.9488 15.9488 17.8955 17.8955 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 0.0000 0.0000 0.0000 0.0000 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 ( 6687 PWs) bands (ev): -64.8499 -64.8499 -64.8494 -64.8494 -31.8092 -31.8092 -31.8064 -31.8064 -31.5234 -31.5234 -31.5230 -31.5230 -31.5202 -31.5202 -31.5198 -31.5198 -11.6318 -11.6318 -10.2756 -10.2756 -9.7339 -9.7339 -9.6056 -9.6056 -9.6050 -9.6050 -9.2919 -9.2919 -9.2913 -9.2913 -9.2286 -9.2286 1.3431 1.3431 1.3441 1.3441 1.3938 1.3938 1.5773 1.5773 2.0691 2.0691 2.1071 2.1071 2.1073 2.1073 4.4744 4.4744 4.6581 4.6581 4.6672 4.6672 5.0412 5.0412 5.0511 5.0511 5.3717 5.3717 5.6738 5.6738 5.6749 5.6749 5.7147 5.7147 5.9945 5.9945 6.0011 6.0011 6.2068 6.2068 6.2109 6.2109 6.2186 6.2186 6.2362 6.2362 6.6983 6.6983 6.7230 6.7230 12.9662 12.9662 15.2219 15.2219 15.5078 15.5078 15.5125 15.5125 16.1096 16.1096 16.5074 16.5074 16.5109 16.5109 18.2173 18.2182 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 0.0000 0.0000 0.0000 0.0000 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 ( 6667 PWs) bands (ev): -64.8498 -64.8498 -64.8495 -64.8495 -31.8088 -31.8088 -31.8069 -31.8069 -31.5236 -31.5236 -31.5222 -31.5222 -31.5209 -31.5209 -31.5195 -31.5195 -11.3578 -11.3578 -10.5857 -10.5857 -9.8091 -9.8091 -9.5277 -9.5277 -9.5267 -9.5267 -9.3889 -9.3889 -9.3887 -9.3887 -9.2246 -9.2246 1.7177 1.7177 1.7184 1.7184 1.8234 1.8234 2.2157 2.2157 2.4096 2.4096 2.4103 2.4103 2.5862 2.5862 3.7233 3.7233 4.3047 4.3047 4.3052 4.3052 4.6551 4.6551 4.6568 4.6568 4.8052 4.8052 5.4133 5.4133 5.4191 5.4191 5.5538 5.5538 5.5937 5.5937 5.8447 5.8447 5.8485 5.8485 6.0012 6.0012 6.2802 6.2802 6.3023 6.3023 6.6258 6.6258 6.6510 6.6510 14.1660 14.1660 15.0348 15.0348 16.1917 16.1917 16.1964 16.1964 16.4467 16.4467 17.6151 17.6151 17.6176 17.6176 18.4612 18.4613 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 0.0000 0.0000 0.0000 0.0000 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 ( 6687 PWs) bands (ev): -64.8499 -64.8499 -64.8494 -64.8494 -31.8092 -31.8092 -31.8064 -31.8064 -31.5234 -31.5234 -31.5230 -31.5230 -31.5202 -31.5202 -31.5198 -31.5198 -11.6318 -11.6318 -10.2756 -10.2756 -9.7339 -9.7339 -9.6056 -9.6056 -9.6050 -9.6050 -9.2919 -9.2919 -9.2913 -9.2913 -9.2285 -9.2285 1.3431 1.3431 1.3441 1.3441 1.3937 1.3937 1.5773 1.5773 2.0691 2.0691 2.1071 2.1071 2.1073 2.1073 4.4744 4.4744 4.6581 4.6581 4.6672 4.6672 5.0412 5.0412 5.0511 5.0511 5.3717 5.3717 5.6737 5.6737 5.6749 5.6749 5.7147 5.7147 5.9945 5.9945 6.0011 6.0011 6.2068 6.2068 6.2109 6.2109 6.2186 6.2186 6.2362 6.2362 6.6983 6.6983 6.7230 6.7230 12.9662 12.9662 15.2219 15.2219 15.5078 15.5078 15.5125 15.5125 16.1096 16.1096 16.5074 16.5074 16.5109 16.5109 18.2171 18.2176 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 0.0000 0.0000 0.0000 0.0000 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 ( 6679 PWs) bands (ev): -64.8499 -64.8499 -64.8494 -64.8494 -31.8092 -31.8092 -31.8065 -31.8065 -31.5232 -31.5232 -31.5232 -31.5232 -31.5200 -31.5200 -31.5200 -31.5200 -11.5920 -11.5920 -10.2951 -10.2951 -9.6736 -9.6736 -9.6731 -9.6731 -9.6517 -9.6517 -9.3662 -9.3662 -9.2215 -9.2215 -9.2209 -9.2209 1.4716 1.4716 1.4723 1.4723 1.4839 1.4839 1.5256 1.5256 2.1089 2.1089 2.1536 2.1536 2.2306 2.2306 4.3928 4.3928 4.6526 4.6526 4.6592 4.6592 4.7172 4.7172 5.2851 5.2851 5.3006 5.3006 5.3327 5.3327 5.7571 5.7571 5.8131 5.8131 5.8170 5.8170 5.9932 5.9932 6.1065 6.1065 6.1480 6.1480 6.1564 6.1564 6.2841 6.2841 6.6451 6.6451 6.6638 6.6638 13.1699 13.1699 15.4292 15.4292 15.5634 15.5634 15.5662 15.5662 16.2467 16.2467 16.6489 16.6489 16.6512 16.6512 18.3085 18.3087 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 0.0000 0.0000 0.0000 0.0000 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 ( 6696 PWs) bands (ev): -64.8498 -64.8498 -64.8495 -64.8495 -31.8087 -31.8087 -31.8070 -31.8070 -31.5235 -31.5235 -31.5225 -31.5225 -31.5206 -31.5206 -31.5197 -31.5197 -11.3565 -11.3565 -10.5227 -10.5227 -9.8407 -9.8407 -9.6630 -9.6630 -9.5237 -9.5237 -9.4501 -9.4501 -9.2463 -9.2463 -9.2182 -9.2182 1.7297 1.7297 1.8253 1.8253 1.8941 1.8941 2.2621 2.2621 2.3051 2.3051 2.4770 2.4770 2.5815 2.5815 3.7882 3.7882 4.0622 4.0622 4.3809 4.3809 4.5885 4.5885 4.5965 4.5965 5.1134 5.1134 5.3029 5.3029 5.3748 5.3748 5.5393 5.5393 5.5763 5.5763 5.9126 5.9126 5.9195 5.9195 6.0275 6.0275 6.0587 6.0587 6.2571 6.2571 6.5260 6.5260 6.5838 6.5838 14.1647 14.1647 15.4892 15.4892 15.9986 15.9986 16.1214 16.1214 16.7236 16.7236 17.5535 17.5535 17.6053 17.6053 18.4740 18.4740 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 0.0000 0.0000 0.0000 0.0000 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 ( 6696 PWs) bands (ev): -64.8498 -64.8498 -64.8496 -64.8496 -31.8085 -31.8085 -31.8072 -31.8072 -31.5237 -31.5237 -31.5218 -31.5218 -31.5214 -31.5214 -31.5195 -31.5195 -11.2015 -11.2015 -10.6829 -10.6829 -9.9314 -9.9314 -9.5718 -9.5718 -9.5561 -9.5561 -9.3487 -9.3487 -9.3337 -9.3337 -9.2424 -9.2424 1.9071 1.9071 1.9704 1.9704 2.1456 2.1456 2.3293 2.3293 2.6231 2.6231 2.6862 2.6862 2.9515 2.9515 3.3027 3.3027 3.9138 3.9138 4.0491 4.0491 4.1737 4.1737 4.4297 4.4297 4.7749 4.7749 5.4581 5.4581 5.4940 5.4940 5.5568 5.5568 5.6699 5.6699 5.7537 5.7537 5.7640 5.7640 5.9412 5.9412 6.0713 6.0713 6.2059 6.2059 6.3495 6.3495 6.6299 6.6299 14.8558 14.8558 15.1853 15.1853 16.0519 16.0519 16.5373 16.5373 17.0013 17.0013 17.8413 17.8413 18.2913 18.2913 18.3626 18.3626 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 0.0000 0.0000 0.0000 0.0000 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 ( 6691 PWs) bands (ev): -64.8498 -64.8498 -64.8495 -64.8495 -31.8089 -31.8089 -31.8068 -31.8068 -31.5235 -31.5235 -31.5226 -31.5226 -31.5206 -31.5206 -31.5196 -31.5196 -11.4558 -11.4558 -10.4324 -10.4324 -9.8588 -9.8588 -9.6124 -9.6124 -9.4845 -9.4845 -9.4285 -9.4285 -9.2750 -9.2750 -9.2255 -9.2255 1.5490 1.5490 1.5925 1.5925 1.9088 1.9088 1.9574 1.9574 2.2360 2.2360 2.3631 2.3631 2.3666 2.3666 3.8875 3.8875 4.4601 4.4601 4.5530 4.5530 4.6178 4.6178 4.8096 4.8096 5.2720 5.2720 5.3369 5.3369 5.4572 5.4572 5.5348 5.5348 5.8019 5.8019 5.9343 5.9343 6.0789 6.0789 6.0985 6.0985 6.1230 6.1230 6.1331 6.1331 6.4634 6.4634 6.7112 6.7112 13.7696 13.7696 15.4853 15.4853 15.6154 15.6154 16.0657 16.0657 16.5131 16.5131 17.1162 17.1162 17.3278 17.3278 18.5905 18.5907 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 0.0000 0.0000 0.0000 0.0000 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 ( 6667 PWs) bands (ev): -64.8498 -64.8498 -64.8495 -64.8495 -31.8088 -31.8088 -31.8069 -31.8069 -31.5236 -31.5236 -31.5222 -31.5222 -31.5209 -31.5209 -31.5195 -31.5195 -11.3578 -11.3578 -10.5857 -10.5857 -9.8090 -9.8090 -9.5277 -9.5277 -9.5267 -9.5267 -9.3890 -9.3890 -9.3888 -9.3888 -9.2246 -9.2246 1.7177 1.7177 1.7184 1.7184 1.8233 1.8233 2.2157 2.2157 2.4096 2.4096 2.4103 2.4103 2.5862 2.5862 3.7233 3.7233 4.3047 4.3047 4.3052 4.3052 4.6551 4.6551 4.6568 4.6568 4.8053 4.8053 5.4133 5.4133 5.4191 5.4191 5.5538 5.5538 5.5937 5.5937 5.8447 5.8447 5.8485 5.8485 6.0012 6.0012 6.2802 6.2802 6.3023 6.3023 6.6258 6.6258 6.6510 6.6510 14.1660 14.1660 15.0348 15.0348 16.1917 16.1917 16.1964 16.1964 16.4467 16.4467 17.6151 17.6151 17.6176 17.6176 18.4612 18.4612 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 0.0000 0.0000 0.0000 0.0000 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 ( 6696 PWs) bands (ev): -64.8498 -64.8498 -64.8495 -64.8495 -31.8087 -31.8087 -31.8070 -31.8070 -31.5235 -31.5235 -31.5225 -31.5225 -31.5206 -31.5206 -31.5197 -31.5197 -11.3565 -11.3565 -10.5227 -10.5227 -9.8407 -9.8407 -9.6630 -9.6630 -9.5237 -9.5237 -9.4501 -9.4501 -9.2463 -9.2463 -9.2181 -9.2181 1.7297 1.7297 1.8253 1.8253 1.8941 1.8941 2.2621 2.2621 2.3051 2.3051 2.4770 2.4770 2.5815 2.5815 3.7882 3.7882 4.0622 4.0622 4.3809 4.3809 4.5885 4.5885 4.5965 4.5965 5.1135 5.1135 5.3029 5.3029 5.3748 5.3748 5.5393 5.5393 5.5763 5.5763 5.9126 5.9126 5.9195 5.9195 6.0275 6.0275 6.0587 6.0587 6.2571 6.2571 6.5260 6.5260 6.5838 6.5838 14.1647 14.1647 15.4892 15.4892 15.9986 15.9986 16.1214 16.1215 16.7236 16.7236 17.5535 17.5535 17.6053 17.6053 18.4740 18.4740 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 0.0000 0.0000 0.0000 0.0000 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 ( 6710 PWs) bands (ev): -64.8497 -64.8497 -64.8496 -64.8496 -31.8084 -31.8084 -31.8074 -31.8074 -31.5231 -31.5231 -31.5231 -31.5231 -31.5201 -31.5201 -31.5201 -31.5201 -11.1793 -11.1793 -10.6704 -10.6704 -9.7285 -9.7285 -9.7282 -9.7282 -9.6562 -9.6562 -9.5635 -9.5635 -9.1813 -9.1813 -9.1810 -9.1810 2.1258 2.1258 2.1259 2.1259 2.1715 2.1715 2.3043 2.3043 2.4342 2.4342 2.7898 2.7898 3.0574 3.0574 3.4295 3.4295 3.7247 3.7247 4.2256 4.2256 4.2605 4.2605 4.2636 4.2636 5.0306 5.0306 5.0309 5.0309 5.1272 5.1272 5.2073 5.2073 5.6290 5.6290 5.6432 5.6432 5.9844 5.9844 5.9960 5.9960 6.1413 6.1413 6.2260 6.2260 6.4909 6.4909 6.4972 6.4972 14.7455 14.7455 15.6685 15.6685 16.3433 16.3433 16.3440 16.3440 17.0509 17.0509 18.0928 18.0928 18.0931 18.0931 18.1139 18.1139 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 0.0000 0.0000 0.0000 0.0000 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 ( 6691 PWs) bands (ev): -64.8497 -64.8497 -64.8496 -64.8496 -31.8080 -31.8080 -31.8077 -31.8077 -31.5235 -31.5235 -31.5223 -31.5223 -31.5209 -31.5209 -31.5197 -31.5197 -10.9792 -10.9792 -10.8560 -10.8560 -9.9250 -9.9250 -9.6941 -9.6941 -9.6041 -9.6041 -9.4241 -9.4241 -9.2223 -9.2223 -9.2121 -9.2121 2.2016 2.2016 2.2692 2.2692 2.3922 2.3922 2.4001 2.4001 2.9276 2.9276 3.0246 3.0246 3.0580 3.0580 3.4249 3.4249 3.4403 3.4403 3.5641 3.5641 3.8145 3.8145 4.2106 4.2106 4.8067 4.8067 5.1733 5.1733 5.2577 5.2577 5.4071 5.4071 5.6653 5.6653 5.7089 5.7089 5.9103 5.9103 5.9367 5.9367 6.0038 6.0038 6.1487 6.1487 6.3039 6.3039 6.5371 6.5371 15.4141 15.4141 15.4938 15.4938 16.0908 16.0908 16.5992 16.5992 17.4951 17.4951 17.6691 17.6691 18.6019 18.6019 18.6710 18.6710 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 0.0000 0.0000 0.0000 0.0000 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 ( 6696 PWs) bands (ev): -64.8498 -64.8498 -64.8496 -64.8496 -31.8085 -31.8085 -31.8072 -31.8072 -31.5237 -31.5237 -31.5218 -31.5218 -31.5214 -31.5214 -31.5195 -31.5195 -11.2015 -11.2015 -10.6830 -10.6830 -9.9314 -9.9314 -9.5718 -9.5718 -9.5561 -9.5561 -9.3487 -9.3487 -9.3337 -9.3337 -9.2423 -9.2423 1.9071 1.9071 1.9705 1.9705 2.1456 2.1456 2.3293 2.3293 2.6231 2.6231 2.6862 2.6862 2.9515 2.9515 3.3027 3.3027 3.9138 3.9138 4.0491 4.0491 4.1737 4.1737 4.4297 4.4297 4.7749 4.7749 5.4581 5.4581 5.4940 5.4940 5.5568 5.5568 5.6700 5.6700 5.7537 5.7537 5.7640 5.7640 5.9412 5.9412 6.0713 6.0713 6.2059 6.2059 6.3495 6.3495 6.6299 6.6299 14.8558 14.8558 15.1853 15.1853 16.0519 16.0519 16.5373 16.5373 17.0013 17.0013 17.8413 17.8413 18.2913 18.2913 18.3625 18.3626 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 0.0000 0.0000 0.0000 0.0000 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 ( 6696 PWs) bands (ev): -64.8498 -64.8498 -64.8495 -64.8495 -31.8087 -31.8087 -31.8070 -31.8070 -31.5235 -31.5235 -31.5225 -31.5225 -31.5206 -31.5206 -31.5197 -31.5197 -11.3565 -11.3565 -10.5227 -10.5227 -9.8407 -9.8407 -9.6630 -9.6630 -9.5237 -9.5237 -9.4501 -9.4501 -9.2463 -9.2463 -9.2181 -9.2181 1.7297 1.7297 1.8253 1.8253 1.8941 1.8941 2.2621 2.2621 2.3051 2.3051 2.4770 2.4770 2.5815 2.5815 3.7882 3.7882 4.0622 4.0622 4.3809 4.3809 4.5885 4.5885 4.5965 4.5965 5.1135 5.1135 5.3029 5.3029 5.3748 5.3748 5.5393 5.5393 5.5763 5.5763 5.9126 5.9126 5.9195 5.9195 6.0275 6.0275 6.0587 6.0587 6.2571 6.2571 6.5260 6.5260 6.5838 6.5838 14.1647 14.1647 15.4892 15.4892 15.9986 15.9986 16.1214 16.1214 16.7236 16.7236 17.5535 17.5535 17.6053 17.6053 18.4740 18.4746 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 0.0000 0.0000 0.0000 0.0000 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 ( 6691 PWs) bands (ev): -64.8498 -64.8498 -64.8495 -64.8495 -31.8089 -31.8089 -31.8068 -31.8068 -31.5235 -31.5235 -31.5226 -31.5226 -31.5206 -31.5206 -31.5196 -31.5196 -11.4558 -11.4558 -10.4324 -10.4324 -9.8588 -9.8588 -9.6123 -9.6123 -9.4845 -9.4845 -9.4285 -9.4285 -9.2749 -9.2749 -9.2255 -9.2255 1.5490 1.5490 1.5925 1.5925 1.9088 1.9088 1.9574 1.9574 2.2360 2.2360 2.3631 2.3631 2.3666 2.3666 3.8875 3.8875 4.4602 4.4602 4.5530 4.5530 4.6178 4.6178 4.8096 4.8096 5.2720 5.2720 5.3369 5.3369 5.4572 5.4572 5.5348 5.5348 5.8019 5.8019 5.9342 5.9342 6.0789 6.0789 6.0985 6.0985 6.1230 6.1230 6.1332 6.1332 6.4634 6.4634 6.7112 6.7112 13.7696 13.7696 15.4853 15.4853 15.6154 15.6154 16.0657 16.0657 16.5131 16.5131 17.1162 17.1162 17.3278 17.3278 18.5906 18.5907 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 0.0000 0.0000 0.0000 0.0000 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 ( 6711 PWs) bands (ev): -64.8497 -64.8497 -64.8496 -64.8496 -31.8083 -31.8083 -31.8074 -31.8074 -31.5236 -31.5236 -31.5220 -31.5220 -31.5212 -31.5212 -31.5196 -31.5196 -11.1103 -11.1103 -10.7274 -10.7274 -9.9317 -9.9317 -9.7718 -9.7718 -9.4411 -9.4411 -9.4085 -9.4085 -9.2664 -9.2664 -9.2412 -9.2412 2.0498 2.0498 2.1118 2.1118 2.3688 2.3688 2.4268 2.4268 2.7291 2.7291 2.8880 2.8880 2.9708 2.9708 3.2965 3.2965 3.6646 3.6646 3.8988 3.8988 3.9160 3.9160 4.1416 4.1416 5.0191 5.0191 5.3158 5.3158 5.3913 5.3913 5.5116 5.5116 5.6390 5.6390 5.7311 5.7311 5.8225 5.8225 5.8833 5.8833 6.0237 6.0237 6.1414 6.1414 6.3332 6.3332 6.5150 6.5150 15.0507 15.0507 15.6959 15.6959 16.0059 16.0059 16.4483 16.4483 17.2750 17.2750 17.7807 17.7807 18.6325 18.6325 18.6523 18.6523 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 0.0000 0.0000 0.0000 0.0000 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 ( 6696 PWs) bands (ev): -64.8498 -64.8498 -64.8496 -64.8496 -31.8085 -31.8085 -31.8072 -31.8072 -31.5237 -31.5237 -31.5218 -31.5218 -31.5214 -31.5214 -31.5195 -31.5195 -11.2015 -11.2015 -10.6830 -10.6830 -9.9314 -9.9314 -9.5718 -9.5718 -9.5561 -9.5561 -9.3487 -9.3487 -9.3337 -9.3337 -9.2423 -9.2423 1.9071 1.9071 1.9704 1.9704 2.1456 2.1456 2.3292 2.3292 2.6231 2.6231 2.6862 2.6862 2.9515 2.9515 3.3027 3.3027 3.9138 3.9138 4.0491 4.0491 4.1737 4.1737 4.4297 4.4297 4.7749 4.7749 5.4582 5.4582 5.4940 5.4940 5.5568 5.5568 5.6700 5.6700 5.7537 5.7537 5.7640 5.7640 5.9412 5.9412 6.0713 6.0713 6.2059 6.2059 6.3495 6.3495 6.6299 6.6299 14.8558 14.8558 15.1853 15.1853 16.0519 16.0519 16.5373 16.5373 17.0013 17.0013 17.8413 17.8413 18.2913 18.2913 18.3625 18.3626 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 0.0000 0.0000 0.0000 0.0000 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 ( 6711 PWs) bands (ev): -64.8497 -64.8497 -64.8496 -64.8496 -31.8083 -31.8083 -31.8074 -31.8074 -31.5236 -31.5236 -31.5220 -31.5220 -31.5212 -31.5212 -31.5196 -31.5196 -11.1103 -11.1103 -10.7274 -10.7274 -9.9317 -9.9317 -9.7718 -9.7718 -9.4411 -9.4411 -9.4085 -9.4085 -9.2664 -9.2664 -9.2412 -9.2412 2.0498 2.0498 2.1118 2.1118 2.3688 2.3688 2.4268 2.4268 2.7291 2.7291 2.8880 2.8880 2.9708 2.9708 3.2965 3.2965 3.6646 3.6646 3.8988 3.8988 3.9160 3.9160 4.1416 4.1416 5.0191 5.0191 5.3158 5.3158 5.3913 5.3913 5.5116 5.5116 5.6390 5.6390 5.7311 5.7311 5.8225 5.8225 5.8833 5.8833 6.0237 6.0237 6.1414 6.1414 6.3332 6.3332 6.5150 6.5150 15.0507 15.0507 15.6959 15.6959 16.0059 16.0059 16.4483 16.4483 17.2750 17.2750 17.7806 17.7806 18.6325 18.6325 18.6527 18.6527 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 0.0000 0.0000 0.0000 0.0000 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 ( 6691 PWs) bands (ev): -64.8497 -64.8497 -64.8496 -64.8496 -31.8080 -31.8080 -31.8077 -31.8077 -31.5235 -31.5235 -31.5223 -31.5223 -31.5209 -31.5209 -31.5197 -31.5197 -10.9792 -10.9792 -10.8560 -10.8560 -9.9250 -9.9250 -9.6942 -9.6942 -9.6041 -9.6041 -9.4241 -9.4241 -9.2224 -9.2224 -9.2121 -9.2121 2.2016 2.2016 2.2692 2.2692 2.3922 2.3922 2.4001 2.4001 2.9276 2.9276 3.0246 3.0246 3.0580 3.0580 3.4249 3.4249 3.4403 3.4403 3.5641 3.5641 3.8145 3.8145 4.2106 4.2106 4.8067 4.8067 5.1733 5.1733 5.2577 5.2577 5.4071 5.4071 5.6653 5.6653 5.7089 5.7089 5.9103 5.9103 5.9367 5.9367 6.0038 6.0038 6.1487 6.1487 6.3039 6.3039 6.5371 6.5371 15.4140 15.4140 15.4938 15.4938 16.0908 16.0908 16.5992 16.5992 17.4951 17.4951 17.6691 17.6691 18.6019 18.6019 18.6710 18.6710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.2513 ev ! total energy = -534.74316001 Ry Harris-Foulkes estimate = -534.74316002 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -255.83278849 Ry hartree contribution = 171.76149462 Ry xc contribution = -107.48016942 Ry ewald contribution = -343.19169672 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file MgAl2O4.save init_run : 2.38s CPU 2.51s WALL ( 1 calls) electrons : 111.35s CPU 112.54s WALL ( 1 calls) Called by init_run: wfcinit : 2.07s CPU 2.14s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 95.28s CPU 96.30s WALL ( 16 calls) sum_band : 14.52s CPU 14.64s WALL ( 16 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.11s CPU 0.11s WALL ( 17 calls) newd : 1.34s CPU 1.38s WALL ( 17 calls) mix_rho : 0.09s CPU 0.09s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.32s WALL ( 627 calls) cegterg : 91.83s CPU 92.70s WALL ( 304 calls) Called by sum_band: sum_band:bec : 1.76s CPU 1.76s WALL ( 304 calls) addusdens : 0.83s CPU 0.85s WALL ( 16 calls) Called by *egterg: h_psi : 57.78s CPU 58.40s WALL ( 1501 calls) s_psi : 4.33s CPU 4.37s WALL ( 1501 calls) g_psi : 0.10s CPU 0.11s WALL ( 1178 calls) cdiaghg : 21.50s CPU 21.76s WALL ( 1482 calls) cegterg:over : 3.36s CPU 3.34s WALL ( 1178 calls) cegterg:upda : 2.91s CPU 2.89s WALL ( 1178 calls) cegterg:last : 0.94s CPU 0.98s WALL ( 304 calls) cdiaghg:chol : 1.34s CPU 1.29s WALL ( 1482 calls) cdiaghg:inve : 0.97s CPU 0.96s WALL ( 1482 calls) cdiaghg:para : 1.67s CPU 1.67s WALL ( 2964 calls) Called by h_psi: h_psi:vloc : 47.84s CPU 48.37s WALL ( 1501 calls) h_psi:vnl : 9.77s CPU 9.85s WALL ( 1501 calls) add_vuspsi : 4.98s CPU 5.01s WALL ( 1501 calls) General routines calbec : 6.56s CPU 6.63s WALL ( 1805 calls) fft : 0.21s CPU 0.21s WALL ( 511 calls) ffts : 0.05s CPU 0.04s WALL ( 132 calls) fftw : 53.40s CPU 53.93s WALL ( 367964 calls) interpolate : 0.11s CPU 0.10s WALL ( 132 calls) Parallel routines fft_scatter : 16.60s CPU 17.07s WALL ( 368607 calls) PWSCF : 1m57.20s CPU 1m59.95s WALL This run was terminated on: 18:30:33 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=