Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 4:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 78 45 12 2742 1208 181 Max 80 46 13 2744 1226 187 Sum 2839 1639 463 98741 43799 6615 bravais-lattice index = 14 lattice parameter (alat) = 11.2414 a.u. unit-cell volume = 1004.4833 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.241370 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 Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 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 =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 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: 98741 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 43799 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 324, 106) NL pseudopotentials 0.68 Mb ( 162, 276) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2743) G-vector shells 0.00 Mb ( 620) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.10 Mb ( 324, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.89 Mb ( 276, 2, 106) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 87.99645, renormalised to 88.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 49.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 10.1 secs total energy = -525.78509326 Ry Harris-Foulkes estimate = -527.82452305 Ry estimated scf accuracy < 3.00824279 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-03, avg # of iterations = 3.1 total cpu time spent up to now is 19.3 secs total energy = -524.63644259 Ry Harris-Foulkes estimate = -529.10749260 Ry estimated scf accuracy < 12.75548938 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-03, avg # of iterations = 5.2 total cpu time spent up to now is 27.8 secs total energy = -526.44785754 Ry Harris-Foulkes estimate = -528.40901895 Ry estimated scf accuracy < 9.36047304 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-03, avg # of iterations = 3.7 total cpu time spent up to now is 34.4 secs total energy = -527.34665696 Ry Harris-Foulkes estimate = -527.40052100 Ry estimated scf accuracy < 0.26148510 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-04, avg # of iterations = 5.4 total cpu time spent up to now is 42.8 secs total energy = -527.04718525 Ry Harris-Foulkes estimate = -527.63289926 Ry estimated scf accuracy < 17.66243874 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-04, avg # of iterations = 2.5 total cpu time spent up to now is 48.4 secs total energy = -527.42993172 Ry Harris-Foulkes estimate = -527.43948025 Ry estimated scf accuracy < 0.15489049 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 1.1 total cpu time spent up to now is 53.2 secs total energy = -527.43111272 Ry Harris-Foulkes estimate = -527.43385472 Ry estimated scf accuracy < 0.05640202 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-05, avg # of iterations = 1.0 total cpu time spent up to now is 57.9 secs total energy = -527.43207493 Ry Harris-Foulkes estimate = -527.43273580 Ry estimated scf accuracy < 0.03546040 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 1.0 total cpu time spent up to now is 62.7 secs total energy = -527.43214941 Ry Harris-Foulkes estimate = -527.43263309 Ry estimated scf accuracy < 0.02464222 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-05, avg # of iterations = 1.1 total cpu time spent up to now is 67.5 secs total energy = -527.43159050 Ry Harris-Foulkes estimate = -527.43258431 Ry estimated scf accuracy < 0.01588660 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-05, avg # of iterations = 1.0 total cpu time spent up to now is 72.2 secs total energy = -527.43212098 Ry Harris-Foulkes estimate = -527.43217231 Ry estimated scf accuracy < 0.00113800 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 4.4 total cpu time spent up to now is 80.7 secs total energy = -527.43249160 Ry Harris-Foulkes estimate = -527.43252765 Ry estimated scf accuracy < 0.00086274 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.80E-07, avg # of iterations = 1.0 total cpu time spent up to now is 85.5 secs total energy = -527.43247619 Ry Harris-Foulkes estimate = -527.43250093 Ry estimated scf accuracy < 0.00026961 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-07, avg # of iterations = 2.0 total cpu time spent up to now is 90.6 secs total energy = -527.43247740 Ry Harris-Foulkes estimate = -527.43248757 Ry estimated scf accuracy < 0.00013438 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-07, avg # of iterations = 2.0 total cpu time spent up to now is 95.8 secs total energy = -527.43248523 Ry Harris-Foulkes estimate = -527.43248881 Ry estimated scf accuracy < 0.00000827 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-09, avg # of iterations = 3.3 total cpu time spent up to now is 103.7 secs total energy = -527.43248773 Ry Harris-Foulkes estimate = -527.43248883 Ry estimated scf accuracy < 0.00000691 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-09, avg # of iterations = 1.0 total cpu time spent up to now is 108.5 secs total energy = -527.43248611 Ry Harris-Foulkes estimate = -527.43248785 Ry estimated scf accuracy < 0.00000445 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-09, avg # of iterations = 3.0 total cpu time spent up to now is 115.4 secs total energy = -527.43248705 Ry Harris-Foulkes estimate = -527.43248728 Ry estimated scf accuracy < 0.00000112 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 1.4 total cpu time spent up to now is 120.3 secs total energy = -527.43248704 Ry Harris-Foulkes estimate = -527.43248710 Ry estimated scf accuracy < 0.00000021 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 3.6 total cpu time spent up to now is 127.9 secs total energy = -527.43248711 Ry Harris-Foulkes estimate = -527.43248712 Ry estimated scf accuracy < 0.00000004 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-11, avg # of iterations = 1.4 total cpu time spent up to now is 132.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5577 PWs) bands (ev): -12.1291 -12.1291 -11.1618 -11.1618 -10.4404 -10.4404 -10.4258 -10.4258 -10.4258 -10.4258 -10.2932 -10.2932 -10.2786 -10.2786 -10.2786 -10.2786 -1.5026 -1.5026 -0.8226 -0.8226 1.1039 1.1039 1.1457 1.1457 1.1457 1.1457 2.8596 2.8596 2.8596 2.8596 3.0089 3.0089 3.0662 3.0662 3.0662 3.0662 3.6828 3.6828 3.7123 3.7123 3.7123 3.7123 4.7471 4.7471 4.7471 4.7471 4.8732 4.8732 4.8788 4.8788 4.8788 4.8788 5.1509 5.1509 5.1744 5.1744 5.1744 5.1744 5.8607 5.8607 5.8993 5.8993 5.8993 5.8993 7.2660 7.2660 8.0313 8.0313 8.0313 8.0313 8.6126 8.6126 8.6126 8.6126 8.6914 8.6914 9.4418 9.4418 9.4418 9.4418 9.4676 9.4676 9.4718 9.4718 9.5639 9.5639 9.5639 9.5639 10.1408 10.1408 10.1408 10.1408 10.1874 10.1874 10.4648 10.4648 10.4649 10.4649 10.4820 10.4820 10.4939 10.4939 10.4939 10.4939 10.5070 10.5070 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 0.9997 0.9997 0.9996 0.9996 0.7357 0.7357 0.7355 0.7355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5447 PWs) bands (ev): -12.0348 -12.0348 -11.2121 -11.2121 -10.5385 -10.5385 -10.4234 -10.4234 -10.4139 -10.4139 -10.3053 -10.3053 -10.2944 -10.2944 -10.2684 -10.2684 -1.2767 -1.2767 -0.7542 -0.7542 1.2942 1.2942 1.3284 1.3284 1.3663 1.3663 2.5969 2.5969 2.8438 2.8438 2.8536 2.8536 2.9549 2.9549 2.9831 2.9831 3.6477 3.6477 3.7786 3.7786 3.7955 3.7955 4.6589 4.6589 4.6612 4.6612 4.7378 4.7378 4.7685 4.7685 4.7734 4.7734 5.0395 5.0395 5.0574 5.0574 5.2771 5.2771 5.3311 5.3311 5.8041 5.8041 5.8264 5.8264 7.5682 7.5682 8.1813 8.1813 8.1825 8.1825 8.6546 8.6546 8.6677 8.6677 8.7414 8.7414 9.2805 9.2805 9.3538 9.3538 9.3798 9.3798 9.4494 9.4494 9.5187 9.5187 9.5722 9.5722 10.1437 10.1437 10.1469 10.1469 10.1556 10.1556 10.3331 10.3331 10.3382 10.3382 10.4298 10.4298 10.4388 10.4388 10.4495 10.4495 10.7160 10.7160 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 0.9999 0.9999 0.9871 0.9871 0.6023 0.6023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5468 PWs) bands (ev): -11.8096 -11.8096 -11.3629 -11.3629 -10.7113 -10.7113 -10.3917 -10.3917 -10.3815 -10.3815 -10.3430 -10.3430 -10.3332 -10.3332 -10.2489 -10.2489 -0.8149 -0.8149 -0.6494 -0.6494 1.7667 1.7667 1.8011 1.8011 1.8031 1.8031 1.9556 1.9556 2.4569 2.4569 2.4804 2.4804 3.0298 3.0298 3.0497 3.0497 3.5041 3.5041 3.9400 3.9400 3.9550 3.9550 4.3248 4.3248 4.3438 4.3438 4.3472 4.3472 4.5978 4.5978 4.6060 4.6060 4.6097 4.6097 5.0121 5.0121 5.0295 5.0295 5.5006 5.5006 5.7012 5.7012 5.7176 5.7176 8.0481 8.0481 8.4086 8.4086 8.4118 8.4118 8.7028 8.7028 8.8197 8.8197 8.8643 8.8643 8.9027 8.9027 9.1167 9.1167 9.1431 9.1431 9.4455 9.4455 9.5368 9.5368 9.5948 9.5948 9.8477 9.8477 10.0984 10.0984 10.1026 10.1026 10.2202 10.2202 10.2266 10.2266 10.3239 10.3239 10.3335 10.3335 10.3612 10.3612 11.7227 11.7227 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 0.9999 0.9999 0.9533 0.9533 0.2235 0.2235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5447 PWs) bands (ev): -12.0348 -12.0348 -11.2121 -11.2121 -10.5385 -10.5385 -10.4234 -10.4234 -10.4139 -10.4139 -10.3053 -10.3053 -10.2944 -10.2944 -10.2683 -10.2683 -1.2767 -1.2767 -0.7542 -0.7542 1.2942 1.2942 1.3284 1.3284 1.3663 1.3663 2.5969 2.5969 2.8438 2.8438 2.8536 2.8536 2.9549 2.9549 2.9831 2.9831 3.6477 3.6477 3.7786 3.7786 3.7955 3.7955 4.6588 4.6588 4.6612 4.6612 4.7378 4.7378 4.7685 4.7685 4.7734 4.7734 5.0395 5.0395 5.0574 5.0574 5.2771 5.2771 5.3311 5.3311 5.8041 5.8041 5.8264 5.8264 7.5682 7.5682 8.1813 8.1813 8.1825 8.1825 8.6546 8.6546 8.6677 8.6677 8.7414 8.7414 9.2805 9.2805 9.3538 9.3538 9.3798 9.3798 9.4494 9.4494 9.5188 9.5188 9.5722 9.5722 10.1437 10.1437 10.1469 10.1469 10.1556 10.1556 10.3331 10.3331 10.3382 10.3382 10.4298 10.4298 10.4387 10.4387 10.4495 10.4495 10.7160 10.7160 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 0.9999 0.9999 0.9871 0.9871 0.6022 0.6022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5437 PWs) bands (ev): -12.0044 -12.0044 -11.2246 -11.2246 -10.4902 -10.4902 -10.4605 -10.4605 -10.4538 -10.4538 -10.3541 -10.3541 -10.2654 -10.2654 -10.2574 -10.2574 -1.2036 -1.2036 -0.7188 -0.7188 1.2496 1.2496 1.4392 1.4392 1.4639 1.4639 2.5837 2.5837 2.8146 2.8146 2.8500 2.8500 2.8821 2.8821 3.0026 3.0026 3.6900 3.6900 3.7128 3.7128 3.7800 3.7800 4.5437 4.5437 4.7301 4.7301 4.7338 4.7338 4.7846 4.7846 4.7957 4.7957 4.8946 4.8946 5.1565 5.1565 5.1666 5.1666 5.2468 5.2468 5.7140 5.7140 5.7377 5.7377 7.6256 7.6256 8.1815 8.1815 8.2959 8.2959 8.5583 8.5583 8.7512 8.7512 8.8126 8.8126 9.2698 9.2698 9.3545 9.3545 9.3610 9.3610 9.4078 9.4078 9.5184 9.5184 9.5348 9.5348 9.9302 9.9302 10.0427 10.0427 10.1715 10.1715 10.2513 10.2513 10.2537 10.2537 10.4315 10.4315 10.4933 10.4933 10.4948 10.4948 11.0370 11.0370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9875 0.9875 0.9594 0.9594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5465 PWs) bands (ev): -11.8194 -11.8194 -11.3292 -11.3292 -10.6660 -10.6660 -10.4616 -10.4616 -10.4409 -10.4409 -10.3637 -10.3637 -10.2641 -10.2641 -10.2459 -10.2459 -0.8161 -0.8161 -0.5938 -0.5938 1.4562 1.4562 1.8512 1.8512 1.8831 1.8831 2.0100 2.0100 2.5544 2.5544 2.6699 2.6699 3.0042 3.0042 3.1168 3.1168 3.5618 3.5618 3.7576 3.7576 3.8882 3.8882 4.2466 4.2466 4.3497 4.3497 4.4889 4.4889 4.6453 4.6453 4.6831 4.6831 4.7362 4.7362 4.9102 4.9102 5.0815 5.0815 5.2904 5.2904 5.5265 5.5265 5.6039 5.6039 7.9973 7.9973 8.4186 8.4186 8.5124 8.5124 8.5605 8.5605 8.8647 8.8647 8.9426 8.9426 8.9890 8.9890 9.1277 9.1277 9.3638 9.3638 9.3877 9.3877 9.4670 9.4670 9.5432 9.5432 9.7790 9.7790 9.8895 9.8895 10.0622 10.0622 10.0914 10.0914 10.1900 10.1900 10.3096 10.3096 10.3434 10.3434 10.4510 10.4510 11.9263 11.9263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9269 0.9269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5441 PWs) bands (ev): -11.6948 -11.6948 -11.4152 -11.4152 -10.7622 -10.7622 -10.4761 -10.4761 -10.4255 -10.4255 -10.3017 -10.3017 -10.2972 -10.2972 -10.2477 -10.2477 -0.6003 -0.6003 -0.5679 -0.5679 1.5341 1.5341 1.8240 1.8240 1.9395 1.9395 2.2646 2.2646 2.4470 2.4470 2.5408 2.5408 3.0206 3.0206 3.1584 3.1584 3.3587 3.3587 3.9174 3.9174 3.9527 3.9527 3.9924 3.9924 4.1460 4.1460 4.2838 4.2838 4.6111 4.6111 4.6501 4.6501 4.6853 4.6853 4.9581 4.9581 5.0043 5.0043 5.3572 5.3572 5.3883 5.3883 5.6288 5.6288 8.2586 8.2586 8.4864 8.4864 8.5624 8.5624 8.6555 8.6555 8.7851 8.7851 8.8449 8.8449 9.0570 9.0570 9.1295 9.1295 9.1785 9.1785 9.3912 9.3912 9.4579 9.4579 9.5571 9.5571 9.8013 9.8013 9.9540 9.9540 10.0511 10.0511 10.0814 10.0814 10.1249 10.1249 10.1967 10.1967 10.2793 10.2793 10.3327 10.3327 12.3790 12.3790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8203 0.8203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5440 PWs) bands (ev): -11.8942 -11.8942 -11.2863 -11.2863 -10.6475 -10.6475 -10.4716 -10.4716 -10.3631 -10.3631 -10.3596 -10.3596 -10.2846 -10.2846 -10.2526 -10.2526 -0.9639 -0.9639 -0.6574 -0.6574 1.5100 1.5100 1.5721 1.5721 1.7429 1.7429 2.1352 2.1352 2.5954 2.5954 2.8703 2.8703 2.8766 2.8766 3.0737 3.0737 3.5654 3.5654 3.7917 3.7917 3.9139 3.9139 4.3905 4.3905 4.4223 4.4223 4.6036 4.6036 4.6347 4.6347 4.7071 4.7071 4.8440 4.8440 4.9380 4.9380 5.1996 5.1996 5.2593 5.2593 5.5488 5.5488 5.7483 5.7483 7.9004 7.9004 8.3510 8.3510 8.3717 8.3717 8.6853 8.6853 8.7392 8.7392 8.8536 8.8536 8.9786 8.9786 9.3177 9.3177 9.3745 9.3745 9.3877 9.3877 9.4411 9.4411 9.5532 9.5532 9.9612 9.9612 10.0321 10.0321 10.1719 10.1719 10.2150 10.2150 10.2584 10.2584 10.2720 10.2720 10.3159 10.3159 10.3519 10.3519 11.4790 11.4790 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 0.8593 0.8593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5468 PWs) bands (ev): -11.8096 -11.8096 -11.3629 -11.3629 -10.7113 -10.7113 -10.3917 -10.3917 -10.3815 -10.3815 -10.3430 -10.3430 -10.3332 -10.3332 -10.2488 -10.2488 -0.8149 -0.8149 -0.6494 -0.6494 1.7667 1.7667 1.8011 1.8011 1.8031 1.8031 1.9556 1.9556 2.4568 2.4568 2.4804 2.4804 3.0298 3.0298 3.0497 3.0497 3.5041 3.5041 3.9400 3.9400 3.9550 3.9550 4.3248 4.3248 4.3438 4.3438 4.3472 4.3472 4.5978 4.5978 4.6060 4.6060 4.6097 4.6097 5.0121 5.0121 5.0295 5.0295 5.5006 5.5006 5.7012 5.7012 5.7177 5.7177 8.0481 8.0481 8.4086 8.4086 8.4118 8.4118 8.7028 8.7028 8.8197 8.8197 8.8643 8.8643 8.9027 8.9027 9.1167 9.1167 9.1431 9.1431 9.4455 9.4455 9.5368 9.5368 9.5948 9.5948 9.8477 9.8477 10.0984 10.0984 10.1026 10.1026 10.2202 10.2202 10.2265 10.2265 10.3239 10.3239 10.3335 10.3335 10.3612 10.3612 11.7227 11.7227 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 0.9999 0.9999 0.9533 0.9533 0.2234 0.2234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5465 PWs) bands (ev): -11.8194 -11.8194 -11.3292 -11.3292 -10.6660 -10.6660 -10.4616 -10.4616 -10.4409 -10.4409 -10.3637 -10.3637 -10.2641 -10.2641 -10.2459 -10.2459 -0.8161 -0.8161 -0.5938 -0.5938 1.4562 1.4562 1.8512 1.8512 1.8831 1.8831 2.0100 2.0100 2.5544 2.5544 2.6698 2.6698 3.0042 3.0042 3.1168 3.1168 3.5618 3.5618 3.7576 3.7576 3.8882 3.8882 4.2466 4.2466 4.3497 4.3497 4.4889 4.4889 4.6453 4.6453 4.6831 4.6831 4.7362 4.7362 4.9102 4.9102 5.0815 5.0815 5.2904 5.2904 5.5265 5.5265 5.6039 5.6039 7.9973 7.9973 8.4186 8.4186 8.5125 8.5125 8.5605 8.5605 8.8646 8.8646 8.9426 8.9426 8.9890 8.9890 9.1277 9.1277 9.3638 9.3638 9.3877 9.3877 9.4670 9.4670 9.5432 9.5432 9.7791 9.7791 9.8895 9.8895 10.0622 10.0622 10.0914 10.0914 10.1900 10.1900 10.3096 10.3096 10.3434 10.3434 10.4510 10.4510 11.9263 11.9263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9269 0.9269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5478 PWs) bands (ev): -11.7003 -11.7003 -11.4013 -11.4013 -10.5688 -10.5688 -10.5109 -10.5109 -10.5016 -10.5016 -10.4979 -10.4979 -10.2286 -10.2286 -10.2252 -10.2252 -0.6114 -0.6114 -0.4766 -0.4766 1.4149 1.4149 1.7788 1.7788 2.0938 2.0938 2.1191 2.1191 2.5761 2.5761 2.6126 2.6126 3.2662 3.2662 3.4230 3.4230 3.4598 3.4598 3.4774 3.4774 3.8630 3.8630 3.9669 3.9669 4.0742 4.0742 4.3352 4.3352 4.6675 4.6675 4.6682 4.6682 4.8626 4.8626 4.9073 4.9073 5.0279 5.0279 5.0391 5.0391 5.3938 5.3938 5.4101 5.4101 8.0565 8.0565 8.3514 8.3514 8.6537 8.6537 8.7425 8.7425 9.0233 9.0233 9.0843 9.0843 9.0897 9.0897 9.1063 9.1063 9.2100 9.2100 9.2784 9.2784 9.4921 9.4921 9.5104 9.5104 9.5232 9.5232 9.5342 9.5342 9.8427 9.8427 9.8440 9.8440 10.2476 10.2476 10.3422 10.3422 10.4956 10.4956 10.4958 10.4958 12.6352 12.6352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.9930 0.9930 0.9823 0.9823 0.9610 0.9610 0.0000 0.0000 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 ( 5462 PWs) bands (ev): -11.5614 -11.5614 -11.5013 -11.5013 -10.7236 -10.7236 -10.5457 -10.5457 -10.4868 -10.4868 -10.3566 -10.3566 -10.2416 -10.2416 -10.2355 -10.2355 -0.4725 -0.4725 -0.4355 -0.4355 1.4100 1.4100 1.6153 1.6153 2.1478 2.1478 2.4289 2.4289 2.5434 2.5434 2.6719 2.6719 3.1039 3.1039 3.3222 3.3222 3.5485 3.5485 3.5504 3.5504 3.8248 3.8248 3.8938 3.8938 3.9717 3.9717 4.1030 4.1030 4.6917 4.6917 4.7335 4.7335 4.8418 4.8418 4.8807 4.8807 4.9224 4.9224 5.1511 5.1511 5.1731 5.1731 5.4407 5.4407 8.3086 8.3086 8.3364 8.3364 8.7516 8.7516 8.8367 8.8367 8.8562 8.8562 8.9339 8.9339 9.1545 9.1545 9.1916 9.1916 9.2233 9.2233 9.2698 9.2698 9.3823 9.3823 9.5323 9.5323 9.5818 9.5818 9.5984 9.5984 9.8248 9.8248 9.8356 9.8356 10.2405 10.2405 10.2687 10.2687 10.3011 10.3011 10.4513 10.4513 13.1214 13.1214 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 0.9659 0.9659 0.4271 0.4271 0.1805 0.1805 0.0000 0.0000 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 ( 5441 PWs) bands (ev): -11.6948 -11.6948 -11.4152 -11.4152 -10.7622 -10.7622 -10.4761 -10.4761 -10.4255 -10.4255 -10.3017 -10.3017 -10.2972 -10.2972 -10.2477 -10.2477 -0.6003 -0.6003 -0.5679 -0.5679 1.5341 1.5341 1.8240 1.8240 1.9395 1.9395 2.2646 2.2646 2.4470 2.4470 2.5408 2.5408 3.0206 3.0206 3.1584 3.1584 3.3587 3.3587 3.9174 3.9174 3.9527 3.9527 3.9924 3.9924 4.1460 4.1460 4.2838 4.2838 4.6111 4.6111 4.6501 4.6501 4.6853 4.6853 4.9581 4.9581 5.0043 5.0043 5.3572 5.3572 5.3883 5.3883 5.6289 5.6289 8.2586 8.2586 8.4864 8.4864 8.5624 8.5624 8.6555 8.6555 8.7851 8.7851 8.8449 8.8449 9.0570 9.0570 9.1295 9.1295 9.1785 9.1785 9.3912 9.3912 9.4579 9.4579 9.5571 9.5571 9.8013 9.8013 9.9540 9.9540 10.0511 10.0511 10.0814 10.0814 10.1249 10.1249 10.1967 10.1967 10.2793 10.2793 10.3327 10.3327 12.3790 12.3790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8203 0.8203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5465 PWs) bands (ev): -11.8194 -11.8194 -11.3292 -11.3292 -10.6660 -10.6660 -10.4616 -10.4616 -10.4409 -10.4409 -10.3637 -10.3637 -10.2641 -10.2641 -10.2459 -10.2459 -0.8161 -0.8161 -0.5938 -0.5938 1.4562 1.4562 1.8512 1.8512 1.8831 1.8831 2.0100 2.0100 2.5544 2.5544 2.6699 2.6699 3.0042 3.0042 3.1168 3.1168 3.5618 3.5618 3.7576 3.7576 3.8882 3.8882 4.2466 4.2466 4.3497 4.3497 4.4889 4.4889 4.6453 4.6453 4.6831 4.6831 4.7362 4.7362 4.9102 4.9102 5.0815 5.0815 5.2904 5.2904 5.5265 5.5265 5.6039 5.6039 7.9973 7.9973 8.4186 8.4186 8.5125 8.5125 8.5605 8.5605 8.8646 8.8646 8.9426 8.9426 8.9890 8.9890 9.1277 9.1277 9.3637 9.3637 9.3877 9.3877 9.4670 9.4670 9.5433 9.5433 9.7790 9.7790 9.8895 9.8895 10.0622 10.0622 10.0914 10.0914 10.1900 10.1900 10.3096 10.3096 10.3434 10.3434 10.4510 10.4510 11.9263 11.9263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9269 0.9269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5440 PWs) bands (ev): -11.8942 -11.8942 -11.2863 -11.2863 -10.6475 -10.6475 -10.4716 -10.4716 -10.3631 -10.3631 -10.3597 -10.3597 -10.2846 -10.2846 -10.2526 -10.2526 -0.9639 -0.9639 -0.6574 -0.6574 1.5100 1.5100 1.5721 1.5721 1.7429 1.7429 2.1352 2.1352 2.5954 2.5954 2.8703 2.8703 2.8766 2.8766 3.0737 3.0737 3.5654 3.5654 3.7918 3.7918 3.9139 3.9139 4.3905 4.3905 4.4223 4.4223 4.6036 4.6036 4.6347 4.6347 4.7071 4.7071 4.8440 4.8440 4.9380 4.9380 5.1996 5.1996 5.2593 5.2593 5.5488 5.5488 5.7483 5.7483 7.9004 7.9004 8.3510 8.3510 8.3717 8.3717 8.6853 8.6853 8.7392 8.7392 8.8536 8.8536 8.9786 8.9786 9.3177 9.3177 9.3745 9.3745 9.3877 9.3877 9.4411 9.4411 9.5532 9.5532 9.9612 9.9612 10.0321 10.0321 10.1720 10.1720 10.2150 10.2150 10.2584 10.2584 10.2720 10.2720 10.3159 10.3159 10.3519 10.3519 11.4790 11.4790 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 0.8592 0.8592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5486 PWs) bands (ev): -11.6441 -11.6441 -11.4290 -11.4290 -10.7309 -10.7309 -10.6035 -10.6035 -10.3799 -10.3799 -10.3413 -10.3413 -10.2625 -10.2625 -10.2490 -10.2490 -0.5235 -0.5235 -0.4842 -0.4842 1.5099 1.5099 1.5428 1.5428 2.1965 2.1965 2.3998 2.3998 2.4407 2.4407 2.6288 2.6288 3.0787 3.0787 3.2990 3.2990 3.3276 3.3276 3.7259 3.7259 3.8545 3.8545 3.9585 3.9585 4.0717 4.0717 4.2284 4.2284 4.6695 4.6695 4.7054 4.7054 4.7841 4.7841 4.8567 4.8567 5.0832 5.0832 5.1151 5.1151 5.2836 5.2836 5.4442 5.4442 8.2960 8.2960 8.5410 8.5410 8.5690 8.5690 8.7096 8.7096 8.7469 8.7469 8.9928 8.9928 9.1319 9.1319 9.1470 9.1470 9.2500 9.2500 9.3768 9.3768 9.4064 9.4064 9.4657 9.4657 9.6876 9.6876 9.7408 9.7408 9.9333 9.9333 9.9661 9.9661 10.2094 10.2094 10.2310 10.2310 10.2859 10.2859 10.3006 10.3006 12.7491 12.7491 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 0.9997 0.9997 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 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 ( 5441 PWs) bands (ev): -11.6948 -11.6948 -11.4152 -11.4152 -10.7622 -10.7622 -10.4761 -10.4761 -10.4255 -10.4255 -10.3017 -10.3017 -10.2972 -10.2972 -10.2477 -10.2477 -0.6003 -0.6003 -0.5679 -0.5679 1.5341 1.5341 1.8240 1.8240 1.9395 1.9395 2.2646 2.2646 2.4470 2.4470 2.5408 2.5408 3.0206 3.0206 3.1584 3.1584 3.3587 3.3587 3.9174 3.9174 3.9527 3.9527 3.9924 3.9924 4.1460 4.1460 4.2839 4.2839 4.6111 4.6111 4.6501 4.6501 4.6853 4.6853 4.9581 4.9581 5.0043 5.0043 5.3572 5.3572 5.3883 5.3883 5.6289 5.6289 8.2587 8.2587 8.4864 8.4864 8.5624 8.5624 8.6555 8.6555 8.7851 8.7851 8.8449 8.8449 9.0570 9.0570 9.1295 9.1295 9.1785 9.1785 9.3912 9.3912 9.4579 9.4579 9.5572 9.5572 9.8013 9.8013 9.9540 9.9540 10.0511 10.0511 10.0814 10.0814 10.1249 10.1249 10.1968 10.1968 10.2792 10.2792 10.3327 10.3327 12.3790 12.3790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8202 0.8202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5486 PWs) bands (ev): -11.6441 -11.6441 -11.4290 -11.4290 -10.7309 -10.7309 -10.6035 -10.6035 -10.3799 -10.3799 -10.3413 -10.3413 -10.2625 -10.2625 -10.2490 -10.2490 -0.5235 -0.5235 -0.4842 -0.4842 1.5099 1.5099 1.5428 1.5428 2.1965 2.1965 2.3998 2.3998 2.4407 2.4407 2.6288 2.6288 3.0787 3.0787 3.2990 3.2990 3.3276 3.3276 3.7259 3.7259 3.8545 3.8545 3.9585 3.9585 4.0717 4.0717 4.2284 4.2284 4.6695 4.6695 4.7054 4.7054 4.7841 4.7841 4.8567 4.8567 5.0832 5.0832 5.1151 5.1151 5.2836 5.2836 5.4442 5.4442 8.2960 8.2960 8.5410 8.5410 8.5690 8.5690 8.7096 8.7096 8.7469 8.7469 8.9928 8.9928 9.1319 9.1319 9.1470 9.1470 9.2500 9.2500 9.3768 9.3768 9.4064 9.4064 9.4657 9.4657 9.6876 9.6876 9.7408 9.7408 9.9333 9.9333 9.9661 9.9661 10.2094 10.2094 10.2310 10.2310 10.2859 10.2859 10.3006 10.3006 12.7491 12.7491 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 0.9997 0.9997 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 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 ( 5462 PWs) bands (ev): -11.5614 -11.5614 -11.5013 -11.5013 -10.7236 -10.7236 -10.5457 -10.5457 -10.4868 -10.4868 -10.3566 -10.3566 -10.2416 -10.2416 -10.2355 -10.2355 -0.4725 -0.4725 -0.4355 -0.4355 1.4100 1.4100 1.6153 1.6153 2.1478 2.1478 2.4289 2.4289 2.5434 2.5434 2.6719 2.6719 3.1039 3.1039 3.3222 3.3222 3.5485 3.5485 3.5504 3.5504 3.8247 3.8247 3.8938 3.8938 3.9717 3.9717 4.1030 4.1030 4.6917 4.6917 4.7335 4.7335 4.8418 4.8418 4.8808 4.8808 4.9224 4.9224 5.1511 5.1511 5.1731 5.1731 5.4407 5.4407 8.3086 8.3086 8.3364 8.3364 8.7517 8.7517 8.8367 8.8367 8.8562 8.8562 8.9339 8.9339 9.1545 9.1545 9.1916 9.1916 9.2233 9.2233 9.2698 9.2698 9.3823 9.3823 9.5323 9.5323 9.5818 9.5818 9.5984 9.5984 9.8248 9.8248 9.8356 9.8356 10.2405 10.2405 10.2687 10.2687 10.3011 10.3011 10.4512 10.4512 13.1214 13.1214 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 0.9659 0.9659 0.4272 0.4272 0.1804 0.1804 0.0000 0.0000 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 9.5778 ev ! total energy = -527.43248711 Ry Harris-Foulkes estimate = -527.43248712 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -76.09356665 Ry hartree contribution = 115.80232467 Ry xc contribution = -195.98317424 Ry ewald contribution = -371.15719936 Ry smearing contrib. (-TS) = -0.00087153 Ry convergence has been achieved in 21 iterations Writing output data file Fe2GeO4.save init_run : 2.98s CPU 3.19s WALL ( 1 calls) electrons : 126.09s CPU 128.76s WALL ( 1 calls) Called by init_run: wfcinit : 2.50s CPU 2.56s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 105.83s CPU 107.43s WALL ( 21 calls) sum_band : 18.36s CPU 18.51s WALL ( 21 calls) v_of_rho : 0.12s CPU 0.14s WALL ( 22 calls) v_h : 0.01s CPU 0.01s WALL ( 22 calls) v_xc : 0.12s CPU 0.13s WALL ( 22 calls) newd : 1.58s CPU 1.63s WALL ( 22 calls) mix_rho : 0.10s CPU 0.10s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.32s WALL ( 817 calls) cegterg : 102.20s CPU 103.31s WALL ( 399 calls) Called by sum_band: sum_band:bec : 2.39s CPU 2.45s WALL ( 399 calls) addusdens : 0.93s CPU 0.94s WALL ( 21 calls) Called by *egterg: h_psi : 67.06s CPU 67.87s WALL ( 1369 calls) s_psi : 5.41s CPU 5.56s WALL ( 1369 calls) g_psi : 0.10s CPU 0.11s WALL ( 951 calls) cdiaghg : 20.64s CPU 21.19s WALL ( 1350 calls) cegterg:over : 4.04s CPU 3.95s WALL ( 951 calls) cegterg:upda : 2.60s CPU 2.50s WALL ( 951 calls) cegterg:last : 1.25s CPU 1.21s WALL ( 399 calls) cdiaghg:chol : 1.18s CPU 1.29s WALL ( 1350 calls) cdiaghg:inve : 0.91s CPU 0.96s WALL ( 1350 calls) cdiaghg:para : 1.56s CPU 1.67s WALL ( 2700 calls) Called by h_psi: h_psi:vloc : 54.90s CPU 55.65s WALL ( 1369 calls) h_psi:vnl : 11.94s CPU 12.01s WALL ( 1369 calls) add_vuspsi : 6.25s CPU 6.24s WALL ( 1369 calls) General routines calbec : 8.11s CPU 8.13s WALL ( 1768 calls) fft : 0.22s CPU 0.26s WALL ( 666 calls) ffts : 0.05s CPU 0.04s WALL ( 172 calls) fftw : 61.84s CPU 62.50s WALL ( 496536 calls) interpolate : 0.14s CPU 0.12s WALL ( 172 calls) Parallel routines fft_scatter : 18.36s CPU 18.62s WALL ( 497374 calls) PWSCF : 2m12.58s CPU 2m17.17s WALL This run was terminated on: 18: 7: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=