Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:46:26 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 3148 1498 223 Max 86 53 15 3153 1516 228 Sum 3091 1891 535 113443 54313 8099 bravais-lattice index = 14 lattice parameter (alat) = 10.7846 a.u. unit-cell volume = 886.9567 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 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)= 10.784644 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 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 =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 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: 113443 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 54313 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 396, 116) NL pseudopotentials 0.71 Mb ( 198, 236) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3152) G-vector shells 0.01 Mb ( 691) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.80 Mb ( 396, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.84 Mb ( 236, 2, 116) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000016 0.000000 Initial potential from superposition of free atoms starting charge 95.99520, renormalised to 96.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 53.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 13.4 secs total energy = -788.83601780 Ry Harris-Foulkes estimate = -791.33349246 Ry estimated scf accuracy < 3.47717806 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-03, avg # of iterations = 3.5 total cpu time spent up to now is 23.0 secs total energy = -790.01726527 Ry Harris-Foulkes estimate = -791.59301718 Ry estimated scf accuracy < 3.26492423 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-03, avg # of iterations = 2.1 total cpu time spent up to now is 29.2 secs total energy = -790.10805194 Ry Harris-Foulkes estimate = -790.32303836 Ry estimated scf accuracy < 0.38000636 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-04, avg # of iterations = 3.6 total cpu time spent up to now is 39.3 secs total energy = -790.62161055 Ry Harris-Foulkes estimate = -790.81899228 Ry estimated scf accuracy < 0.59664014 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-04, avg # of iterations = 1.0 total cpu time spent up to now is 45.0 secs total energy = -790.60917348 Ry Harris-Foulkes estimate = -790.64320844 Ry estimated scf accuracy < 0.20110844 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 3.2 total cpu time spent up to now is 53.5 secs total energy = -790.65177459 Ry Harris-Foulkes estimate = -790.64730762 Ry estimated scf accuracy < 0.02605828 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-05, avg # of iterations = 4.8 total cpu time spent up to now is 60.9 secs total energy = -790.64467561 Ry Harris-Foulkes estimate = -790.65224883 Ry estimated scf accuracy < 0.03718938 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-05, avg # of iterations = 1.0 total cpu time spent up to now is 66.6 secs total energy = -790.64251605 Ry Harris-Foulkes estimate = -790.64527781 Ry estimated scf accuracy < 0.02079456 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-05, avg # of iterations = 1.6 total cpu time spent up to now is 72.5 secs total energy = -790.64274153 Ry Harris-Foulkes estimate = -790.64318162 Ry estimated scf accuracy < 0.01154183 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 1.7 total cpu time spent up to now is 78.5 secs total energy = -790.64160225 Ry Harris-Foulkes estimate = -790.64289425 Ry estimated scf accuracy < 0.01003673 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 1.2 total cpu time spent up to now is 84.3 secs total energy = -790.63920201 Ry Harris-Foulkes estimate = -790.64175306 Ry estimated scf accuracy < 0.00662155 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-06, avg # of iterations = 4.6 total cpu time spent up to now is 93.9 secs total energy = -790.64063772 Ry Harris-Foulkes estimate = -790.64061203 Ry estimated scf accuracy < 0.00005312 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-08, avg # of iterations = 5.5 total cpu time spent up to now is 104.4 secs total energy = -790.64062641 Ry Harris-Foulkes estimate = -790.64066255 Ry estimated scf accuracy < 0.00015155 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-08, avg # of iterations = 1.0 total cpu time spent up to now is 110.1 secs total energy = -790.64060305 Ry Harris-Foulkes estimate = -790.64062948 Ry estimated scf accuracy < 0.00007475 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-08, avg # of iterations = 3.0 total cpu time spent up to now is 118.9 secs total energy = -790.64062244 Ry Harris-Foulkes estimate = -790.64062540 Ry estimated scf accuracy < 0.00001596 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-08, avg # of iterations = 2.0 total cpu time spent up to now is 125.2 secs total energy = -790.64062386 Ry Harris-Foulkes estimate = -790.64062365 Ry estimated scf accuracy < 0.00000981 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 3.2 total cpu time spent up to now is 133.4 secs total energy = -790.64062623 Ry Harris-Foulkes estimate = -790.64062603 Ry estimated scf accuracy < 0.00001764 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 1.2 total cpu time spent up to now is 139.1 secs total energy = -790.64063878 Ry Harris-Foulkes estimate = -790.64062629 Ry estimated scf accuracy < 0.00001837 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 3.3 total cpu time spent up to now is 148.4 secs total energy = -790.64061031 Ry Harris-Foulkes estimate = -790.64064923 Ry estimated scf accuracy < 0.00009623 Ry iteration # 20 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 3.1 total cpu time spent up to now is 157.5 secs total energy = -790.64061961 Ry Harris-Foulkes estimate = -790.64062160 Ry estimated scf accuracy < 0.00000444 Ry iteration # 21 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-09, avg # of iterations = 2.8 total cpu time spent up to now is 164.0 secs total energy = -790.64061998 Ry Harris-Foulkes estimate = -790.64062006 Ry estimated scf accuracy < 0.00000046 Ry iteration # 22 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-10, avg # of iterations = 4.6 total cpu time spent up to now is 174.3 secs total energy = -790.64062049 Ry Harris-Foulkes estimate = -790.64062055 Ry estimated scf accuracy < 0.00000014 Ry iteration # 23 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 4.2 total cpu time spent up to now is 183.5 secs total energy = -790.64062051 Ry Harris-Foulkes estimate = -790.64062053 Ry estimated scf accuracy < 0.00000006 Ry iteration # 24 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-11, avg # of iterations = 4.4 total cpu time spent up to now is 192.8 secs total energy = -790.64062052 Ry Harris-Foulkes estimate = -790.64062053 Ry estimated scf accuracy < 0.00000005 Ry iteration # 25 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-11, avg # of iterations = 1.0 total cpu time spent up to now is 198.5 secs total energy = -790.64062065 Ry Harris-Foulkes estimate = -790.64062053 Ry estimated scf accuracy < 0.00000004 Ry iteration # 26 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-11, avg # of iterations = 5.0 total cpu time spent up to now is 211.9 secs total energy = -790.64062013 Ry Harris-Foulkes estimate = -790.64062095 Ry estimated scf accuracy < 0.00000147 Ry iteration # 27 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-11, avg # of iterations = 5.0 total cpu time spent up to now is 224.8 secs total energy = -790.64062051 Ry Harris-Foulkes estimate = -790.64062054 Ry estimated scf accuracy < 0.00000007 Ry iteration # 28 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-11, avg # of iterations = 3.3 total cpu time spent up to now is 231.6 secs total energy = -790.64062051 Ry Harris-Foulkes estimate = -790.64062051 Ry estimated scf accuracy < 0.00000001 Ry iteration # 29 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 3.5 total cpu time spent up to now is 240.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6855 PWs) bands (ev): -65.1508 -65.1508 -65.1405 -65.1405 -65.1405 -65.1405 -65.1405 -65.1405 -32.1462 -32.1462 -32.1149 -32.1149 -32.1149 -32.1149 -32.0765 -32.0765 -31.8631 -31.8631 -31.8508 -31.8508 -31.8205 -31.8205 -31.8205 -31.8205 -31.7760 -31.7760 -31.7760 -31.7760 -31.7540 -31.7540 -31.7540 -31.7540 -11.4872 -11.4872 -10.2122 -10.2122 -9.6038 -9.6038 -9.5986 -9.5986 -9.5986 -9.5986 -9.3033 -9.3033 -9.2981 -9.2981 -9.2981 -9.2981 -0.3020 -0.3020 0.3734 0.3734 1.8820 1.8820 1.8835 1.8835 1.8835 1.8835 3.2362 3.2362 3.2362 3.2362 3.7764 3.7764 3.7790 3.7790 3.7790 3.7790 5.0498 5.0498 5.0775 5.0775 5.0775 5.0775 6.2273 6.2273 6.2449 6.2449 6.2449 6.2449 6.6252 6.6252 6.6252 6.6252 6.8985 6.8985 6.9313 6.9313 6.9313 6.9313 7.0170 7.0170 7.0349 7.0349 7.0349 7.0349 12.1159 12.1159 13.9734 13.9734 14.9943 14.9943 15.0097 15.0097 15.0097 15.0097 16.8305 16.8305 16.8371 16.8371 16.8371 16.8371 16.9640 16.9640 18.4005 18.4005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6768 PWs) bands (ev): -65.1501 -65.1501 -65.1412 -65.1412 -65.1405 -65.1405 -65.1405 -65.1405 -32.1423 -32.1423 -32.1145 -32.1145 -32.1137 -32.1137 -32.0795 -32.0795 -31.8611 -31.8611 -31.8497 -31.8497 -31.8234 -31.8234 -31.8191 -31.8191 -31.7778 -31.7778 -31.7748 -31.7748 -31.7567 -31.7567 -31.7541 -31.7541 -11.3719 -11.3719 -10.2711 -10.2711 -9.7192 -9.7192 -9.5775 -9.5775 -9.5740 -9.5740 -9.3348 -9.3348 -9.3312 -9.3312 -9.3086 -9.3086 -0.0471 -0.0471 0.5347 0.5347 2.0696 2.0696 2.0702 2.0702 2.1331 2.1331 3.3541 3.3541 3.3572 3.3572 3.4514 3.4514 3.7768 3.7768 3.7829 3.7829 4.7632 4.7632 4.9934 4.9934 5.0109 5.0109 5.9924 5.9924 6.0022 6.0022 6.3051 6.3051 6.3438 6.3438 6.4740 6.4740 6.4767 6.4767 6.7593 6.7593 6.7792 6.7792 6.9507 6.9507 7.0100 7.0100 7.0277 7.0277 12.7259 12.7259 14.3126 14.3126 15.3381 15.3381 15.3521 15.3521 15.3558 15.3558 16.7701 16.7701 17.2124 17.2124 17.2186 17.2186 17.4808 17.4808 18.7642 18.7643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6787 PWs) bands (ev): -65.1486 -65.1486 -65.1427 -65.1427 -65.1405 -65.1405 -65.1405 -65.1405 -32.1357 -32.1357 -32.1140 -32.1140 -32.1105 -32.1105 -32.0860 -32.0860 -31.8593 -31.8593 -31.8432 -31.8432 -31.8322 -31.8322 -31.8169 -31.8169 -31.7805 -31.7805 -31.7710 -31.7710 -31.7633 -31.7633 -31.7545 -31.7545 -11.0864 -11.0864 -10.5025 -10.5025 -9.8646 -9.8646 -9.5092 -9.5092 -9.5058 -9.5058 -9.4167 -9.4167 -9.4132 -9.4132 -9.3296 -9.3296 0.5072 0.5072 0.7991 0.7991 2.5441 2.5441 2.5444 2.5444 2.6094 2.6094 2.8627 2.8627 3.2002 3.2002 3.2060 3.2060 4.1200 4.1200 4.1325 4.1325 4.3809 4.3809 4.7288 4.7288 4.7441 4.7441 5.2773 5.2773 5.6768 5.6768 5.6793 5.6793 6.0260 6.0260 6.0297 6.0297 6.4724 6.4724 6.6830 6.6830 6.7027 6.7027 6.7637 6.7637 6.9793 6.9793 6.9977 6.9977 13.8583 13.8583 14.5692 14.5692 15.9572 15.9572 15.9676 15.9676 16.0499 16.0499 17.1719 17.1719 17.8538 17.8538 17.8655 17.8655 18.0652 18.0652 18.8693 18.8693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6768 PWs) bands (ev): -65.1501 -65.1501 -65.1412 -65.1412 -65.1405 -65.1405 -65.1405 -65.1405 -32.1423 -32.1423 -32.1145 -32.1145 -32.1137 -32.1137 -32.0795 -32.0795 -31.8611 -31.8611 -31.8497 -31.8497 -31.8234 -31.8234 -31.8191 -31.8191 -31.7778 -31.7778 -31.7748 -31.7748 -31.7567 -31.7567 -31.7541 -31.7541 -11.3719 -11.3719 -10.2711 -10.2711 -9.7192 -9.7192 -9.5775 -9.5775 -9.5740 -9.5740 -9.3348 -9.3348 -9.3312 -9.3312 -9.3086 -9.3086 -0.0471 -0.0471 0.5347 0.5347 2.0696 2.0696 2.0702 2.0702 2.1331 2.1331 3.3541 3.3541 3.3572 3.3572 3.4514 3.4514 3.7768 3.7768 3.7829 3.7829 4.7632 4.7632 4.9934 4.9934 5.0109 5.0109 5.9924 5.9924 6.0022 6.0022 6.3051 6.3051 6.3438 6.3438 6.4740 6.4740 6.4767 6.4767 6.7593 6.7593 6.7792 6.7792 6.9507 6.9507 7.0100 7.0100 7.0277 7.0277 12.7259 12.7259 14.3126 14.3126 15.3381 15.3381 15.3521 15.3521 15.3558 15.3558 16.7701 16.7701 17.2124 17.2124 17.2186 17.2186 17.4808 17.4808 18.7642 18.7643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6783 PWs) bands (ev): -65.1498 -65.1498 -65.1415 -65.1415 -65.1405 -65.1405 -65.1405 -65.1405 -32.1408 -32.1408 -32.1158 -32.1158 -32.1120 -32.1120 -32.0805 -32.0805 -31.8601 -31.8601 -31.8501 -31.8501 -31.8216 -31.8216 -31.8212 -31.8212 -31.7767 -31.7767 -31.7762 -31.7762 -31.7560 -31.7560 -31.7557 -31.7557 -11.3339 -11.3339 -10.2798 -10.2798 -9.6555 -9.6555 -9.6290 -9.6290 -9.6264 -9.6264 -9.4310 -9.4310 -9.2826 -9.2826 -9.2798 -9.2798 0.0445 0.0445 0.6041 0.6041 2.0232 2.0232 2.2145 2.2145 2.2148 2.2148 3.3661 3.3661 3.4482 3.4482 3.4533 3.4533 3.7293 3.7293 3.7320 3.7320 4.8020 4.8020 4.8916 4.8916 4.9075 4.9075 5.8060 5.8060 6.1764 6.1764 6.1889 6.1889 6.2673 6.2673 6.2872 6.2872 6.6318 6.6318 6.6457 6.6457 6.7047 6.7047 6.9173 6.9173 6.9342 6.9342 6.9942 6.9942 12.9285 12.9285 14.4704 14.4704 15.3082 15.3082 15.5342 15.5342 15.5433 15.5433 16.7813 16.7813 17.3043 17.3043 17.3079 17.3079 17.6742 17.6742 18.7510 18.7510 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6792 PWs) bands (ev): -65.1484 -65.1484 -65.1429 -65.1429 -65.1405 -65.1405 -65.1405 -65.1405 -32.1345 -32.1345 -32.1166 -32.1166 -32.1085 -32.1085 -32.0864 -32.0864 -31.8580 -31.8580 -31.8466 -31.8466 -31.8285 -31.8285 -31.8186 -31.8186 -31.7794 -31.7794 -31.7730 -31.7730 -31.7613 -31.7613 -31.7558 -31.7558 -11.0992 -11.0992 -10.4248 -10.4248 -9.8580 -9.8580 -9.6186 -9.6186 -9.5684 -9.5684 -9.4777 -9.4777 -9.3014 -9.3014 -9.2919 -9.2919 0.5286 0.5286 0.9016 0.9016 2.2006 2.2006 2.6534 2.6534 2.6571 2.6571 2.8468 2.8468 3.3894 3.3894 3.5423 3.5423 3.8842 3.8842 4.0076 4.0076 4.4280 4.4280 4.6117 4.6117 4.8192 4.8192 5.3846 5.3846 5.4535 5.4535 5.7005 5.7005 6.1148 6.1148 6.2795 6.2795 6.3682 6.3682 6.4736 6.4736 6.6717 6.6717 6.8020 6.8020 6.8462 6.8462 6.9259 6.9259 13.8938 13.8938 14.9420 14.9420 15.7328 15.7328 16.0737 16.0737 16.0859 16.0859 16.9606 16.9606 17.9378 17.9378 18.0345 18.0345 18.1129 18.1129 19.1449 19.1449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6780 PWs) bands (ev): -65.1476 -65.1476 -65.1437 -65.1437 -65.1405 -65.1405 -65.1405 -65.1405 -32.1319 -32.1319 -32.1164 -32.1164 -32.1068 -32.1068 -32.0896 -32.0896 -31.8581 -31.8581 -31.8392 -31.8392 -31.8365 -31.8365 -31.8172 -31.8172 -31.7807 -31.7807 -31.7688 -31.7688 -31.7663 -31.7663 -31.7556 -31.7556 -10.9315 -10.9315 -10.5618 -10.5618 -9.9651 -9.9651 -9.6048 -9.6048 -9.5468 -9.5468 -9.3795 -9.3795 -9.3761 -9.3761 -9.3197 -9.3197 0.8390 0.8390 0.9751 0.9751 2.3632 2.3632 2.4803 2.4803 2.7577 2.7577 3.1224 3.1224 3.2962 3.2962 3.3413 3.3413 4.0751 4.0751 4.2534 4.2534 4.2958 4.2958 4.6285 4.6285 4.7011 4.7011 4.9391 4.9391 5.3061 5.3061 5.3552 5.3552 6.1420 6.1420 6.1843 6.1843 6.4577 6.4577 6.4612 6.4612 6.5712 6.5712 6.6705 6.6705 6.7720 6.7720 6.9669 6.9669 14.5522 14.5522 14.7956 14.7956 16.0133 16.0133 16.2598 16.2598 16.3332 16.3332 17.1655 17.1655 17.9526 17.9526 18.4088 18.4088 18.4407 18.4407 18.8883 18.8883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6781 PWs) bands (ev): -65.1490 -65.1490 -65.1423 -65.1423 -65.1405 -65.1405 -65.1405 -65.1405 -32.1372 -32.1372 -32.1154 -32.1154 -32.1107 -32.1107 -32.0839 -32.0839 -31.8592 -31.8592 -31.8472 -31.8472 -31.8276 -31.8276 -31.8181 -31.8181 -31.7793 -31.7793 -31.7731 -31.7731 -31.7603 -31.7603 -31.7549 -31.7549 -11.1959 -11.1959 -10.3654 -10.3654 -9.8535 -9.8535 -9.6115 -9.6115 -9.4828 -9.4828 -9.4366 -9.4366 -9.3649 -9.3649 -9.2825 -9.2825 0.3242 0.3242 0.7670 0.7670 2.2885 2.2885 2.3324 2.3324 2.5144 2.5144 3.0000 3.0000 3.3754 3.3754 3.5570 3.5570 3.7375 3.7375 3.9500 3.9500 4.5196 4.5196 4.7234 4.7234 4.9765 4.9765 5.4805 5.4805 5.8078 5.8078 5.8389 5.8389 6.2011 6.2011 6.2367 6.2367 6.5126 6.5126 6.5372 6.5372 6.6748 6.6748 6.8355 6.8355 6.8439 6.8439 7.0183 7.0183 13.5074 13.5074 14.7380 14.7380 15.7603 15.7603 15.7772 15.7772 15.7827 15.7827 16.8614 16.8614 17.7212 17.7212 17.8485 17.8485 17.8944 17.8944 19.1163 19.1164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6787 PWs) bands (ev): -65.1486 -65.1486 -65.1427 -65.1427 -65.1405 -65.1405 -65.1405 -65.1405 -32.1357 -32.1357 -32.1140 -32.1140 -32.1105 -32.1105 -32.0860 -32.0860 -31.8593 -31.8593 -31.8432 -31.8432 -31.8322 -31.8322 -31.8169 -31.8169 -31.7805 -31.7805 -31.7710 -31.7710 -31.7633 -31.7633 -31.7545 -31.7545 -11.0864 -11.0864 -10.5025 -10.5025 -9.8646 -9.8646 -9.5092 -9.5092 -9.5058 -9.5058 -9.4167 -9.4167 -9.4132 -9.4132 -9.3296 -9.3296 0.5072 0.5072 0.7991 0.7991 2.5441 2.5441 2.5444 2.5444 2.6094 2.6094 2.8627 2.8627 3.2002 3.2002 3.2060 3.2060 4.1200 4.1200 4.1325 4.1325 4.3809 4.3809 4.7288 4.7288 4.7441 4.7441 5.2773 5.2773 5.6768 5.6768 5.6793 5.6793 6.0260 6.0260 6.0297 6.0297 6.4724 6.4724 6.6830 6.6830 6.7027 6.7027 6.7637 6.7637 6.9793 6.9793 6.9977 6.9977 13.8583 13.8583 14.5692 14.5692 15.9572 15.9572 15.9676 15.9676 16.0499 16.0499 17.1719 17.1719 17.8538 17.8538 17.8655 17.8655 18.0652 18.0652 18.8693 18.8693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6792 PWs) bands (ev): -65.1484 -65.1484 -65.1429 -65.1429 -65.1405 -65.1405 -65.1405 -65.1405 -32.1345 -32.1345 -32.1166 -32.1166 -32.1085 -32.1085 -32.0864 -32.0864 -31.8580 -31.8580 -31.8466 -31.8466 -31.8285 -31.8285 -31.8186 -31.8186 -31.7794 -31.7794 -31.7730 -31.7730 -31.7613 -31.7613 -31.7558 -31.7558 -11.0992 -11.0992 -10.4248 -10.4248 -9.8580 -9.8580 -9.6186 -9.6186 -9.5684 -9.5684 -9.4777 -9.4777 -9.3014 -9.3014 -9.2919 -9.2919 0.5286 0.5286 0.9016 0.9016 2.2006 2.2006 2.6534 2.6534 2.6571 2.6571 2.8468 2.8468 3.3894 3.3894 3.5423 3.5423 3.8842 3.8842 4.0076 4.0076 4.4280 4.4280 4.6117 4.6117 4.8192 4.8192 5.3846 5.3846 5.4535 5.4535 5.7005 5.7005 6.1148 6.1148 6.2795 6.2795 6.3682 6.3682 6.4736 6.4736 6.6717 6.6717 6.8020 6.8020 6.8462 6.8462 6.9259 6.9259 13.8938 13.8938 14.9420 14.9420 15.7328 15.7328 16.0737 16.0737 16.0859 16.0859 16.9606 16.9606 17.9378 17.9378 18.0345 18.0345 18.1129 18.1129 19.1449 19.1450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6802 PWs) bands (ev): -65.1472 -65.1472 -65.1441 -65.1441 -65.1405 -65.1405 -65.1405 -65.1405 -32.1292 -32.1292 -32.1200 -32.1200 -32.1037 -32.1037 -32.0913 -32.0913 -31.8538 -31.8538 -31.8498 -31.8498 -31.8240 -31.8240 -31.8236 -31.8236 -31.7769 -31.7769 -31.7763 -31.7763 -31.7595 -31.7595 -31.7592 -31.7592 -10.9406 -10.9406 -10.5159 -10.5159 -9.7350 -9.7350 -9.6719 -9.6719 -9.6714 -9.6714 -9.6688 -9.6688 -9.2514 -9.2514 -9.2503 -9.2503 0.8765 0.8765 1.1819 1.1819 2.0141 2.0141 2.4575 2.4575 3.0285 3.0285 3.0290 3.0290 3.6371 3.6371 3.6423 3.6423 4.0505 4.0505 4.0970 4.0970 4.2870 4.2870 4.2988 4.2988 4.6963 4.6963 4.9254 4.9254 5.1126 5.1126 5.4191 5.4191 6.1932 6.1932 6.2027 6.2027 6.2907 6.2907 6.2948 6.2948 6.6386 6.6386 6.6510 6.6510 6.8021 6.8021 6.9059 6.9059 14.4739 14.4739 15.2736 15.2736 15.9221 15.9221 16.4278 16.4278 16.4319 16.4319 16.7187 16.7187 18.4022 18.4022 18.4533 18.4533 18.4540 18.4540 18.9463 18.9463 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6799 PWs) bands (ev): -65.1462 -65.1462 -65.1452 -65.1452 -65.1405 -65.1405 -65.1405 -65.1405 -32.1268 -32.1268 -32.1206 -32.1206 -32.1010 -32.1010 -32.0951 -32.0951 -31.8556 -31.8556 -31.8443 -31.8443 -31.8315 -31.8315 -31.8194 -31.8194 -31.7796 -31.7796 -31.7718 -31.7718 -31.7641 -31.7641 -31.7576 -31.7576 -10.7450 -10.7450 -10.6637 -10.6637 -9.9564 -9.9564 -9.7010 -9.7010 -9.6447 -9.6447 -9.4593 -9.4593 -9.2816 -9.2816 -9.2810 -9.2810 1.2146 1.2146 1.2294 1.2294 1.9879 1.9879 2.1719 2.1719 3.1468 3.1468 3.4888 3.4888 3.5146 3.5146 3.6496 3.6496 3.8691 3.8691 3.9928 3.9928 4.4948 4.4948 4.5288 4.5288 4.6524 4.6524 4.6574 4.6574 4.9340 4.9340 5.0798 5.0798 6.2128 6.2128 6.2267 6.2267 6.2810 6.2810 6.3457 6.3457 6.5478 6.5478 6.5733 6.5733 6.7016 6.7016 6.8961 6.8961 15.1259 15.1259 15.2305 15.2305 15.8235 15.8235 16.5114 16.5114 16.5447 16.5447 16.9444 16.9444 18.2931 18.2931 18.4052 18.4052 18.9907 18.9907 19.0213 19.0213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6780 PWs) bands (ev): -65.1476 -65.1476 -65.1437 -65.1437 -65.1405 -65.1405 -65.1405 -65.1405 -32.1319 -32.1319 -32.1164 -32.1164 -32.1068 -32.1068 -32.0896 -32.0896 -31.8581 -31.8581 -31.8392 -31.8392 -31.8365 -31.8365 -31.8172 -31.8172 -31.7807 -31.7807 -31.7688 -31.7688 -31.7663 -31.7663 -31.7556 -31.7556 -10.9315 -10.9315 -10.5618 -10.5618 -9.9651 -9.9651 -9.6048 -9.6048 -9.5468 -9.5468 -9.3795 -9.3795 -9.3761 -9.3761 -9.3197 -9.3197 0.8390 0.8390 0.9751 0.9751 2.3632 2.3632 2.4803 2.4803 2.7577 2.7577 3.1224 3.1224 3.2962 3.2962 3.3413 3.3413 4.0751 4.0751 4.2534 4.2534 4.2958 4.2958 4.6285 4.6285 4.7011 4.7011 4.9391 4.9391 5.3061 5.3061 5.3552 5.3552 6.1420 6.1420 6.1843 6.1843 6.4577 6.4577 6.4612 6.4612 6.5712 6.5712 6.6705 6.6705 6.7720 6.7720 6.9669 6.9669 14.5522 14.5522 14.7956 14.7956 16.0133 16.0133 16.2598 16.2598 16.3332 16.3332 17.1655 17.1655 17.9526 17.9526 18.4088 18.4088 18.4407 18.4407 18.8883 18.8883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6792 PWs) bands (ev): -65.1484 -65.1484 -65.1429 -65.1429 -65.1405 -65.1405 -65.1405 -65.1405 -32.1345 -32.1345 -32.1166 -32.1166 -32.1085 -32.1085 -32.0864 -32.0864 -31.8580 -31.8580 -31.8466 -31.8466 -31.8285 -31.8285 -31.8186 -31.8186 -31.7794 -31.7794 -31.7730 -31.7730 -31.7613 -31.7613 -31.7558 -31.7558 -11.0992 -11.0992 -10.4248 -10.4248 -9.8580 -9.8580 -9.6186 -9.6186 -9.5684 -9.5684 -9.4777 -9.4777 -9.3014 -9.3014 -9.2919 -9.2919 0.5286 0.5286 0.9016 0.9016 2.2006 2.2006 2.6533 2.6533 2.6571 2.6571 2.8468 2.8468 3.3894 3.3894 3.5423 3.5423 3.8842 3.8842 4.0076 4.0076 4.4280 4.4280 4.6117 4.6117 4.8192 4.8192 5.3846 5.3846 5.4535 5.4535 5.7005 5.7005 6.1148 6.1148 6.2795 6.2795 6.3682 6.3682 6.4736 6.4736 6.6717 6.6717 6.8020 6.8020 6.8462 6.8462 6.9259 6.9259 13.8938 13.8938 14.9420 14.9420 15.7328 15.7328 16.0737 16.0737 16.0859 16.0859 16.9606 16.9606 17.9378 17.9378 18.0345 18.0345 18.1129 18.1129 19.1450 19.1450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6781 PWs) bands (ev): -65.1490 -65.1490 -65.1423 -65.1423 -65.1405 -65.1405 -65.1405 -65.1405 -32.1372 -32.1372 -32.1154 -32.1154 -32.1107 -32.1107 -32.0839 -32.0839 -31.8592 -31.8592 -31.8472 -31.8472 -31.8276 -31.8276 -31.8181 -31.8181 -31.7793 -31.7793 -31.7731 -31.7731 -31.7603 -31.7603 -31.7549 -31.7549 -11.1959 -11.1959 -10.3654 -10.3654 -9.8535 -9.8535 -9.6115 -9.6115 -9.4828 -9.4828 -9.4366 -9.4366 -9.3649 -9.3649 -9.2825 -9.2825 0.3242 0.3242 0.7670 0.7670 2.2885 2.2885 2.3324 2.3324 2.5144 2.5144 3.0000 3.0000 3.3754 3.3754 3.5570 3.5570 3.7375 3.7375 3.9500 3.9500 4.5196 4.5196 4.7234 4.7234 4.9765 4.9765 5.4805 5.4805 5.8078 5.8078 5.8389 5.8389 6.2011 6.2011 6.2367 6.2367 6.5126 6.5126 6.5372 6.5372 6.6748 6.6748 6.8355 6.8355 6.8439 6.8439 7.0183 7.0183 13.5074 13.5074 14.7380 14.7380 15.7603 15.7603 15.7772 15.7772 15.7827 15.7827 16.8614 16.8614 17.7212 17.7212 17.8485 17.8485 17.8944 17.8944 19.1163 19.1163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6791 PWs) bands (ev): -65.1469 -65.1469 -65.1444 -65.1444 -65.1405 -65.1405 -65.1405 -65.1405 -32.1291 -32.1291 -32.1187 -32.1187 -32.1039 -32.1039 -32.0923 -32.0923 -31.8568 -31.8568 -31.8421 -31.8421 -31.8337 -31.8337 -31.8183 -31.8183 -31.7802 -31.7802 -31.7703 -31.7703 -31.7652 -31.7652 -31.7568 -31.7568 -10.8631 -10.8631 -10.5584 -10.5584 -9.9588 -9.9588 -9.7929 -9.7929 -9.4745 -9.4745 -9.4350 -9.4350 -9.3329 -9.3329 -9.2989 -9.2989 1.0037 1.0037 1.1796 1.1796 2.1458 2.1458 2.2291 2.2291 3.0496 3.0496 3.3031 3.3031 3.3800 3.3800 3.6348 3.6348 3.9426 3.9426 4.1334 4.1334 4.2153 4.2153 4.5779 4.5779 4.7009 4.7009 4.8383 4.8383 5.1427 5.1427 5.2357 5.2357 6.2091 6.2091 6.2347 6.2347 6.2964 6.2964 6.3657 6.3657 6.5240 6.5240 6.6534 6.6534 6.7658 6.7658 6.8350 6.8350 14.7882 14.7882 15.3315 15.3315 15.9467 15.9467 16.0126 16.0126 16.6477 16.6477 17.0602 17.0602 18.1028 18.1028 18.4556 18.4556 18.7570 18.7570 18.9523 18.9523 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6780 PWs) bands (ev): -65.1476 -65.1476 -65.1437 -65.1437 -65.1405 -65.1405 -65.1405 -65.1405 -32.1319 -32.1319 -32.1164 -32.1164 -32.1068 -32.1068 -32.0896 -32.0896 -31.8581 -31.8581 -31.8392 -31.8392 -31.8365 -31.8365 -31.8172 -31.8172 -31.7807 -31.7807 -31.7688 -31.7688 -31.7663 -31.7663 -31.7556 -31.7556 -10.9315 -10.9315 -10.5618 -10.5618 -9.9651 -9.9651 -9.6048 -9.6048 -9.5468 -9.5468 -9.3795 -9.3795 -9.3761 -9.3761 -9.3197 -9.3197 0.8390 0.8390 0.9751 0.9751 2.3632 2.3632 2.4803 2.4803 2.7577 2.7577 3.1224 3.1224 3.2962 3.2962 3.3413 3.3413 4.0751 4.0751 4.2534 4.2534 4.2958 4.2958 4.6285 4.6285 4.7011 4.7011 4.9391 4.9391 5.3061 5.3061 5.3552 5.3552 6.1420 6.1420 6.1843 6.1843 6.4577 6.4577 6.4612 6.4612 6.5712 6.5712 6.6705 6.6705 6.7720 6.7720 6.9669 6.9669 14.5522 14.5522 14.7956 14.7956 16.0133 16.0133 16.2598 16.2598 16.3332 16.3332 17.1655 17.1655 17.9526 17.9526 18.4088 18.4088 18.4407 18.4407 18.8883 18.8883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6791 PWs) bands (ev): -65.1469 -65.1469 -65.1444 -65.1444 -65.1405 -65.1405 -65.1405 -65.1405 -32.1291 -32.1291 -32.1187 -32.1187 -32.1039 -32.1039 -32.0923 -32.0923 -31.8568 -31.8568 -31.8421 -31.8421 -31.8337 -31.8337 -31.8183 -31.8183 -31.7802 -31.7802 -31.7703 -31.7703 -31.7652 -31.7652 -31.7568 -31.7568 -10.8631 -10.8631 -10.5584 -10.5584 -9.9588 -9.9588 -9.7929 -9.7929 -9.4745 -9.4745 -9.4350 -9.4350 -9.3329 -9.3329 -9.2989 -9.2989 1.0037 1.0037 1.1796 1.1796 2.1458 2.1458 2.2291 2.2291 3.0496 3.0496 3.3031 3.3031 3.3800 3.3800 3.6348 3.6348 3.9426 3.9426 4.1334 4.1334 4.2153 4.2153 4.5779 4.5779 4.7009 4.7009 4.8383 4.8383 5.1427 5.1427 5.2357 5.2357 6.2091 6.2091 6.2347 6.2347 6.2964 6.2964 6.3657 6.3657 6.5240 6.5240 6.6534 6.6534 6.7658 6.7658 6.8350 6.8350 14.7882 14.7882 15.3315 15.3315 15.9467 15.9467 16.0126 16.0126 16.6477 16.6477 17.0602 17.0602 18.1028 18.1028 18.4556 18.4556 18.7570 18.7570 18.9523 18.9523 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6799 PWs) bands (ev): -65.1461 -65.1461 -65.1452 -65.1452 -65.1405 -65.1405 -65.1405 -65.1405 -32.1268 -32.1268 -32.1206 -32.1206 -32.1010 -32.1010 -32.0951 -32.0951 -31.8556 -31.8556 -31.8443 -31.8443 -31.8315 -31.8315 -31.8194 -31.8194 -31.7796 -31.7796 -31.7718 -31.7718 -31.7641 -31.7641 -31.7576 -31.7576 -10.7450 -10.7450 -10.6637 -10.6637 -9.9564 -9.9564 -9.7010 -9.7010 -9.6447 -9.6447 -9.4593 -9.4593 -9.2816 -9.2816 -9.2810 -9.2810 1.2146 1.2146 1.2294 1.2294 1.9879 1.9879 2.1719 2.1719 3.1468 3.1468 3.4888 3.4888 3.5146 3.5146 3.6496 3.6496 3.8691 3.8691 3.9928 3.9928 4.4948 4.4948 4.5288 4.5288 4.6524 4.6524 4.6574 4.6574 4.9340 4.9340 5.0798 5.0798 6.2128 6.2128 6.2267 6.2267 6.2810 6.2810 6.3457 6.3457 6.5478 6.5478 6.5733 6.5733 6.7016 6.7016 6.8961 6.8961 15.1259 15.1259 15.2305 15.2305 15.8235 15.8235 16.5114 16.5114 16.5447 16.5447 16.9444 16.9444 18.2931 18.2931 18.4052 18.4052 18.9907 18.9907 19.0213 19.0213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.6284 ev ! total energy = -790.64062052 Ry Harris-Foulkes estimate = -790.64062052 Ry estimated scf accuracy < 7.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -431.60592675 Ry hartree contribution = 257.28277117 Ry xc contribution = -144.40244129 Ry ewald contribution = -471.91502365 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 29 iterations Writing output data file Mg2SiO4.save init_run : 2.38s CPU 2.51s WALL ( 1 calls) electrons : 233.85s CPU 236.16s WALL ( 1 calls) Called by init_run: wfcinit : 2.08s CPU 2.13s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 201.79s CPU 203.78s WALL ( 29 calls) sum_band : 29.70s CPU 29.96s WALL ( 29 calls) v_of_rho : 0.21s CPU 0.20s WALL ( 30 calls) v_h : 0.02s CPU 0.01s WALL ( 30 calls) v_xc : 0.19s CPU 0.19s WALL ( 30 calls) newd : 1.90s CPU 1.95s WALL ( 30 calls) mix_rho : 0.17s CPU 0.17s WALL ( 29 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.52s WALL ( 1121 calls) cegterg : 197.03s CPU 198.77s WALL ( 551 calls) Called by sum_band: sum_band:bec : 2.17s CPU 2.15s WALL ( 551 calls) addusdens : 1.57s CPU 1.58s WALL ( 29 calls) Called by *egterg: h_psi : 121.56s CPU 122.63s WALL ( 2271 calls) s_psi : 7.28s CPU 7.38s WALL ( 2271 calls) g_psi : 0.22s CPU 0.24s WALL ( 1701 calls) cdiaghg : 46.56s CPU 47.15s WALL ( 2252 calls) cegterg:over : 7.72s CPU 7.73s WALL ( 1701 calls) cegterg:upda : 6.50s CPU 6.53s WALL ( 1701 calls) cegterg:last : 2.44s CPU 2.44s WALL ( 551 calls) cdiaghg:chol : 2.90s CPU 2.89s WALL ( 2252 calls) cdiaghg:inve : 2.12s CPU 2.15s WALL ( 2252 calls) cdiaghg:para : 3.82s CPU 3.84s WALL ( 4504 calls) Called by h_psi: h_psi:vloc : 103.96s CPU 105.04s WALL ( 2271 calls) h_psi:vnl : 17.03s CPU 17.08s WALL ( 2271 calls) add_vuspsi : 8.14s CPU 8.20s WALL ( 2271 calls) General routines calbec : 12.27s CPU 12.31s WALL ( 2822 calls) fft : 0.37s CPU 0.38s WALL ( 914 calls) ffts : 0.07s CPU 0.07s WALL ( 236 calls) fftw : 116.66s CPU 117.85s WALL ( 783840 calls) interpolate : 0.18s CPU 0.18s WALL ( 236 calls) Parallel routines fft_scatter : 35.72s CPU 36.23s WALL ( 784990 calls) PWSCF : 4m 0.21s CPU 4m 4.15s WALL This run was terminated on: 20:50:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=