Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:52: 5 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Ga.rel-pbe-dnl-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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 16 10 3 1960 1050 155 Max 17 11 5 1985 1093 177 Sum 1159 769 223 141547 77381 11941 bravais-lattice index = 14 lattice parameter (alat) = 8.0313 a.u. unit-cell volume = 1966.6082 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 263.0000 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)= 8.031335 celldm(2)= 1.000000 celldm(3)= 4.383529 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 4.383529 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.228127 ) 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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) Sr 10.00 87.62000 Sr( 1.00) Ga 13.00 69.72300 Ga( 1.00) 24 Sym. Ops., with inversion, found (12 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.1917647 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.1917647 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.1917647 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.1917647 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.1917647 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.1917647 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.1917647 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.1917647 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.1917647 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.1917647 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.1917647 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.1917647 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.0760422), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.0760422), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.0760422), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.0760422), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.0760422), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 141547 G-vectors FFT dimensions: ( 45, 45, 192) Smooth grid: 77381 G-vectors FFT dimensions: ( 36, 36, 150) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 278, 130) NL pseudopotentials 0.70 Mb ( 139, 328) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1964) G-vector shells 0.01 Mb ( 921) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.21 Mb ( 278, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.30 Mb ( 328, 2, 130) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 107.95595, renormalised to 108.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 52.3 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.43E-04, avg # of iterations = 9.3 total cpu time spent up to now is 22.1 secs total energy = -1012.43242989 Ry Harris-Foulkes estimate = -1012.50630933 Ry estimated scf accuracy < 0.15382033 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 6.6 total cpu time spent up to now is 31.5 secs total energy = -1012.39950455 Ry Harris-Foulkes estimate = -1012.51666639 Ry estimated scf accuracy < 0.26002536 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 4.7 total cpu time spent up to now is 38.9 secs total energy = -1012.44220922 Ry Harris-Foulkes estimate = -1012.50896857 Ry estimated scf accuracy < 0.24996342 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 3.5 total cpu time spent up to now is 45.2 secs total energy = -1012.47509528 Ry Harris-Foulkes estimate = -1012.47640182 Ry estimated scf accuracy < 0.00362947 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-06, avg # of iterations = 5.4 total cpu time spent up to now is 53.7 secs total energy = -1012.47591075 Ry Harris-Foulkes estimate = -1012.47593782 Ry estimated scf accuracy < 0.00007846 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-08, avg # of iterations = 3.2 total cpu time spent up to now is 60.7 secs total energy = -1012.47593072 Ry Harris-Foulkes estimate = -1012.47593438 Ry estimated scf accuracy < 0.00000854 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-09, avg # of iterations = 2.7 total cpu time spent up to now is 67.4 secs total energy = -1012.47593308 Ry Harris-Foulkes estimate = -1012.47593309 Ry estimated scf accuracy < 0.00000046 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-10, avg # of iterations = 3.0 total cpu time spent up to now is 73.6 secs total energy = -1012.47593318 Ry Harris-Foulkes estimate = -1012.47593317 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 3.1 total cpu time spent up to now is 79.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9777 PWs) bands (ev): -26.9402 -26.9402 -26.9402 -26.9402 -26.7837 -26.7837 -26.7837 -26.7837 -9.7538 -9.7538 -9.7506 -9.7506 -9.6197 -9.6197 -9.6176 -9.6176 -8.6786 -8.6786 -8.6691 -8.6691 -8.5500 -8.5500 -8.5372 -8.5372 -8.5346 -8.5346 -8.5346 -8.5346 -8.3932 -8.3932 -8.3931 -8.3931 -6.6751 -6.6751 -6.6727 -6.6727 -6.6707 -6.6707 -6.6684 -6.6684 -6.6380 -6.6380 -6.6362 -6.6362 -6.6341 -6.6341 -6.6323 -6.6323 -6.2340 -6.2340 -6.2325 -6.2325 -6.2307 -6.2307 -6.2292 -6.2292 -6.1879 -6.1879 -6.1864 -6.1864 -6.1853 -6.1853 -6.1838 -6.1838 -6.1717 -6.1717 -6.1693 -6.1693 -6.1687 -6.1687 -6.1662 -6.1662 -2.1876 -2.1876 -1.9603 -1.9603 -1.8567 -1.8567 -1.5945 -1.5945 4.1364 4.1364 5.0614 5.0614 5.1077 5.1077 6.6217 6.6217 7.2946 7.2946 7.4271 7.4271 7.4642 7.4642 7.5863 7.5863 7.6066 7.6066 7.7333 7.7333 7.8174 7.8174 7.9846 7.9846 8.0505 8.0505 8.1499 8.1499 8.3666 8.3666 8.3845 8.3845 8.6012 8.6012 10.0574 10.0574 10.1131 10.1131 10.1311 10.1311 10.4155 10.4155 10.4926 10.4926 10.5332 10.5332 10.6428 10.6428 10.7072 10.7072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.9938 0.9938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0760 ( 9776 PWs) bands (ev): -26.9402 -26.9402 -26.9402 -26.9402 -26.7837 -26.7837 -26.7837 -26.7837 -9.7530 -9.7530 -9.7514 -9.7514 -9.6192 -9.6192 -9.6181 -9.6181 -8.6764 -8.6764 -8.6716 -8.6716 -8.5466 -8.5466 -8.5402 -8.5402 -8.5346 -8.5346 -8.5346 -8.5346 -8.3931 -8.3931 -8.3931 -8.3931 -6.6746 -6.6746 -6.6736 -6.6736 -6.6698 -6.6698 -6.6688 -6.6688 -6.6377 -6.6377 -6.6369 -6.6369 -6.6335 -6.6335 -6.6326 -6.6326 -6.2337 -6.2337 -6.2330 -6.2330 -6.2301 -6.2301 -6.2294 -6.2294 -6.1877 -6.1877 -6.1870 -6.1870 -6.1847 -6.1847 -6.1840 -6.1840 -6.1713 -6.1713 -6.1704 -6.1704 -6.1676 -6.1676 -6.1666 -6.1666 -2.1530 -2.1530 -2.0582 -2.0582 -1.7501 -1.7501 -1.6379 -1.6379 4.2526 4.2526 4.5832 4.5832 5.6930 5.6930 6.3021 6.3021 7.3210 7.3210 7.3941 7.3941 7.4547 7.4547 7.5314 7.5314 7.6710 7.6710 7.7749 7.7749 7.8257 7.8257 7.9382 7.9382 8.1728 8.1728 8.1771 8.1771 8.2776 8.2776 8.3218 8.3218 8.9334 8.9334 9.5682 9.5682 10.1108 10.1108 10.1679 10.1679 10.2629 10.2629 10.3239 10.3239 10.8794 10.8794 10.9433 10.9433 11.0817 11.0817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 9691 PWs) bands (ev): -26.9363 -26.9363 -26.9363 -26.9363 -26.7797 -26.7797 -26.7797 -26.7797 -9.7683 -9.7683 -9.7665 -9.7665 -9.6351 -9.6351 -9.6341 -9.6341 -8.6848 -8.6848 -8.6783 -8.6783 -8.5784 -8.5784 -8.5778 -8.5778 -8.5570 -8.5570 -8.5480 -8.5480 -8.4387 -8.4387 -8.4384 -8.4384 -6.6737 -6.6737 -6.6720 -6.6720 -6.6711 -6.6711 -6.6694 -6.6694 -6.6324 -6.6324 -6.6321 -6.6321 -6.6274 -6.6274 -6.6272 -6.6272 -6.2335 -6.2335 -6.2331 -6.2331 -6.2284 -6.2284 -6.2279 -6.2279 -6.1803 -6.1803 -6.1793 -6.1793 -6.1776 -6.1776 -6.1769 -6.1769 -6.1700 -6.1700 -6.1689 -6.1689 -6.1684 -6.1684 -6.1676 -6.1676 -1.7538 -1.7538 -1.5803 -1.5803 -1.5063 -1.5063 -1.3157 -1.3157 4.4295 4.4295 4.4843 4.4843 4.6711 4.6711 4.8605 4.8605 5.0212 5.0212 5.5893 5.5893 5.7748 5.7748 6.8748 6.8748 6.8895 6.8895 6.9136 6.9136 6.9655 6.9655 7.0011 7.0011 8.6815 8.6815 8.9932 8.9932 9.1749 9.1749 9.3846 9.3846 9.4806 9.4806 9.7336 9.7336 10.4421 10.4421 10.5039 10.5039 11.0157 11.0157 11.1178 11.1178 11.3296 11.3296 11.3449 11.3449 11.6490 11.6491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0760 ( 9720 PWs) bands (ev): -26.9363 -26.9363 -26.9363 -26.9363 -26.7797 -26.7797 -26.7797 -26.7797 -9.7678 -9.7678 -9.7669 -9.7669 -9.6349 -9.6349 -9.6344 -9.6344 -8.6833 -8.6833 -8.6800 -8.6800 -8.5783 -8.5783 -8.5780 -8.5780 -8.5546 -8.5546 -8.5502 -8.5502 -8.4386 -8.4386 -8.4385 -8.4385 -6.6734 -6.6734 -6.6727 -6.6727 -6.6705 -6.6705 -6.6697 -6.6697 -6.6323 -6.6323 -6.6322 -6.6322 -6.6274 -6.6274 -6.6273 -6.6273 -6.2334 -6.2334 -6.2332 -6.2332 -6.2283 -6.2283 -6.2280 -6.2280 -6.1801 -6.1801 -6.1797 -6.1797 -6.1774 -6.1774 -6.1771 -6.1771 -6.1698 -6.1698 -6.1693 -6.1693 -6.1681 -6.1681 -6.1677 -6.1677 -1.7273 -1.7273 -1.6550 -1.6550 -1.4274 -1.4274 -1.3465 -1.3465 4.4442 4.4442 4.4709 4.4709 4.7181 4.7181 4.8114 4.8114 5.0905 5.0905 5.2974 5.2974 6.1792 6.1792 6.6553 6.6553 6.8905 6.8905 6.9043 6.9043 6.9740 6.9740 6.9884 6.9884 8.7786 8.7786 8.9236 8.9236 9.2007 9.2007 9.2839 9.2839 9.6898 9.6898 9.9177 9.9177 10.0738 10.0738 10.4656 10.4656 10.9848 10.9848 11.3273 11.3273 11.3931 11.3931 11.4379 11.4380 11.6235 11.6500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 9682 PWs) bands (ev): -26.9301 -26.9301 -26.9301 -26.9301 -26.7731 -26.7731 -26.7731 -26.7731 -9.7962 -9.7962 -9.7956 -9.7956 -9.6646 -9.6646 -9.6646 -9.6646 -8.7125 -8.7125 -8.7111 -8.7111 -8.6253 -8.6253 -8.6187 -8.6187 -8.5907 -8.5907 -8.5828 -8.5828 -8.4852 -8.4852 -8.4839 -8.4839 -6.6725 -6.6725 -6.6708 -6.6708 -6.6704 -6.6704 -6.6688 -6.6688 -6.6253 -6.6253 -6.6241 -6.6241 -6.6206 -6.6206 -6.6192 -6.6192 -6.2306 -6.2306 -6.2301 -6.2301 -6.2273 -6.2273 -6.2269 -6.2269 -6.1733 -6.1733 -6.1715 -6.1715 -6.1703 -6.1703 -6.1683 -6.1683 -6.1660 -6.1660 -6.1653 -6.1653 -6.1629 -6.1629 -6.1626 -6.1626 -0.6609 -0.6609 -0.6366 -0.6366 -0.5873 -0.5873 -0.5672 -0.5672 2.1538 2.1538 2.2998 2.2998 2.3380 2.3380 2.5402 2.5402 6.0606 6.0606 6.1219 6.1219 6.2217 6.2217 6.2713 6.2713 6.4387 6.4387 6.5557 6.5557 6.5852 6.5852 6.9536 6.9536 7.7279 7.7279 8.0720 8.0720 8.3612 8.3612 8.3779 8.3779 8.9560 8.9560 9.1069 9.1069 9.4917 9.4917 10.4619 10.4619 10.8705 10.8705 11.9317 11.9317 12.0236 12.0236 12.4707 12.4707 12.5679 12.5689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0760 ( 9668 PWs) bands (ev): -26.9301 -26.9301 -26.9301 -26.9301 -26.7731 -26.7731 -26.7731 -26.7731 -9.7961 -9.7961 -9.7958 -9.7958 -9.6646 -9.6646 -9.6646 -9.6646 -8.7122 -8.7122 -8.7114 -8.7114 -8.6239 -8.6239 -8.6207 -8.6207 -8.5884 -8.5884 -8.5845 -8.5845 -8.4849 -8.4849 -8.4842 -8.4842 -6.6722 -6.6722 -6.6716 -6.6716 -6.6697 -6.6697 -6.6690 -6.6690 -6.6251 -6.6251 -6.6244 -6.6244 -6.6201 -6.6201 -6.6195 -6.6195 -6.2305 -6.2305 -6.2302 -6.2302 -6.2272 -6.2272 -6.2269 -6.2269 -6.1730 -6.1730 -6.1722 -6.1722 -6.1697 -6.1697 -6.1687 -6.1687 -6.1656 -6.1656 -6.1653 -6.1653 -6.1628 -6.1628 -6.1627 -6.1627 -0.6559 -0.6559 -0.6441 -0.6441 -0.5808 -0.5808 -0.5712 -0.5712 2.1731 2.1731 2.2292 2.2292 2.4224 2.4224 2.5065 2.5065 6.0878 6.0878 6.1514 6.1514 6.1857 6.1857 6.3435 6.3435 6.3533 6.3533 6.4154 6.4154 6.7662 6.7662 6.9031 6.9031 7.7977 7.7977 7.9750 7.9750 8.2891 8.2891 8.3716 8.3716 9.1247 9.1247 9.2597 9.2597 9.4781 9.4781 9.9623 9.9623 11.2924 11.2924 11.7661 11.7661 12.0839 12.0839 12.2550 12.2550 12.5080 12.5080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9733 PWs) bands (ev): -26.9313 -26.9313 -26.9313 -26.9313 -26.7744 -26.7744 -26.7744 -26.7744 -9.7898 -9.7898 -9.7888 -9.7888 -9.6576 -9.6576 -9.6575 -9.6575 -8.6965 -8.6965 -8.6937 -8.6937 -8.6268 -8.6268 -8.6239 -8.6239 -8.5724 -8.5724 -8.5664 -8.5664 -8.4909 -8.4909 -8.4900 -8.4900 -6.6800 -6.6800 -6.6791 -6.6791 -6.6618 -6.6618 -6.6594 -6.6594 -6.6276 -6.6276 -6.6254 -6.6254 -6.6231 -6.6231 -6.6203 -6.6203 -6.2413 -6.2413 -6.2405 -6.2405 -6.2161 -6.2161 -6.2148 -6.2148 -6.1760 -6.1760 -6.1752 -6.1752 -6.1709 -6.1709 -6.1692 -6.1692 -6.1683 -6.1683 -6.1672 -6.1672 -6.1652 -6.1652 -6.1636 -6.1636 -0.9638 -0.9638 -0.8849 -0.8849 -0.8554 -0.8554 -0.7784 -0.7784 2.9353 2.9353 2.9890 2.9890 3.0054 3.0054 3.0600 3.0600 5.4853 5.4853 5.5079 5.5079 5.5151 5.5151 5.7302 5.7302 5.7692 5.7692 6.3666 6.3666 6.4994 6.4994 7.0466 7.0466 8.2551 8.2551 8.7479 8.7479 8.9395 8.9395 9.8973 9.8973 10.0564 10.0564 10.5937 10.5937 10.7034 10.7034 10.8633 10.8633 10.9770 10.9770 11.1620 11.1620 11.1798 11.1798 11.5748 11.5748 11.9583 11.9583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0760 ( 9691 PWs) bands (ev): -26.9313 -26.9313 -26.9313 -26.9313 -26.7744 -26.7744 -26.7744 -26.7744 -9.7897 -9.7897 -9.7889 -9.7889 -9.6576 -9.6576 -9.6575 -9.6575 -8.6958 -8.6958 -8.6944 -8.6944 -8.6262 -8.6262 -8.6246 -8.6246 -8.5709 -8.5709 -8.5678 -8.5678 -8.4906 -8.4906 -8.4902 -8.4902 -6.6799 -6.6799 -6.6791 -6.6791 -6.6618 -6.6618 -6.6594 -6.6594 -6.6275 -6.6275 -6.6253 -6.6253 -6.6232 -6.6232 -6.6202 -6.6202 -6.2413 -6.2413 -6.2405 -6.2405 -6.2161 -6.2161 -6.2147 -6.2147 -6.1759 -6.1759 -6.1752 -6.1752 -6.1708 -6.1708 -6.1694 -6.1694 -6.1681 -6.1681 -6.1672 -6.1672 -6.1652 -6.1652 -6.1635 -6.1635 -0.9515 -0.9515 -0.9184 -0.9184 -0.8223 -0.8223 -0.7902 -0.7902 2.9434 2.9434 2.9658 2.9658 3.0279 3.0279 3.0527 3.0527 5.4859 5.4859 5.4958 5.4958 5.5496 5.5496 5.6255 5.6255 5.9280 5.9280 6.1542 6.1542 6.7232 6.7232 6.9528 6.9528 8.3200 8.3200 8.5116 8.5116 9.2726 9.2726 9.7364 9.7364 10.0345 10.0345 10.3589 10.3589 10.7323 10.7323 10.9004 10.9004 11.0689 11.0689 11.3541 11.3541 11.4216 11.4216 11.6373 11.6373 11.8210 11.8210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0139 0.0139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 9678 PWs) bands (ev): -26.9282 -26.9282 -26.9282 -26.9282 -26.7711 -26.7711 -26.7711 -26.7711 -9.8042 -9.8042 -9.8030 -9.8030 -9.6724 -9.6724 -9.6722 -9.6722 -8.7054 -8.7054 -8.7041 -8.7041 -8.6535 -8.6535 -8.6504 -8.6504 -8.5821 -8.5821 -8.5782 -8.5782 -8.5210 -8.5210 -8.5195 -8.5195 -6.6827 -6.6827 -6.6824 -6.6824 -6.6571 -6.6571 -6.6517 -6.6517 -6.6249 -6.6249 -6.6222 -6.6222 -6.6186 -6.6186 -6.6176 -6.6176 -6.2449 -6.2449 -6.2445 -6.2445 -6.2092 -6.2092 -6.2056 -6.2056 -6.1757 -6.1757 -6.1724 -6.1724 -6.1701 -6.1701 -6.1678 -6.1678 -6.1650 -6.1650 -6.1630 -6.1630 -6.1617 -6.1617 -6.1610 -6.1610 -0.1679 -0.1679 -0.1295 -0.1295 -0.0877 -0.0877 -0.0480 -0.0480 1.6983 1.6983 1.7628 1.7628 1.8025 1.8025 1.8655 1.8655 4.7289 4.7289 4.9443 4.9443 4.9883 4.9883 5.2671 5.2671 6.9267 6.9267 6.9884 6.9884 7.0874 7.0874 7.2147 7.2147 7.4950 7.4950 7.9522 7.9522 8.1888 8.1888 9.0761 9.0761 10.0165 10.0165 10.8469 10.8469 10.8519 10.8519 11.0923 11.0923 11.5331 11.5331 11.8168 11.8168 12.1824 12.1824 12.1901 12.1901 12.3137 12.3137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0760 ( 9672 PWs) bands (ev): -26.9282 -26.9282 -26.9282 -26.9282 -26.7711 -26.7711 -26.7711 -26.7711 -9.8042 -9.8042 -9.8030 -9.8030 -9.6723 -9.6723 -9.6723 -9.6723 -8.7051 -8.7051 -8.7044 -8.7044 -8.6528 -8.6528 -8.6512 -8.6512 -8.5811 -8.5811 -8.5791 -8.5791 -8.5206 -8.5206 -8.5199 -8.5199 -6.6827 -6.6827 -6.6824 -6.6824 -6.6571 -6.6571 -6.6517 -6.6517 -6.6251 -6.6251 -6.6215 -6.6215 -6.6197 -6.6197 -6.6171 -6.6171 -6.2448 -6.2448 -6.2445 -6.2445 -6.2092 -6.2092 -6.2056 -6.2056 -6.1757 -6.1757 -6.1719 -6.1719 -6.1707 -6.1707 -6.1677 -6.1677 -6.1649 -6.1649 -6.1630 -6.1630 -6.1617 -6.1617 -6.1610 -6.1610 -0.1610 -0.1610 -0.1434 -0.1434 -0.0737 -0.0737 -0.0549 -0.0549 1.7091 1.7091 1.7374 1.7374 1.8266 1.8266 1.8560 1.8560 4.7578 4.7578 4.8410 4.8410 5.1065 5.1065 5.2215 5.2215 6.9433 6.9433 6.9842 6.9842 7.1026 7.1026 7.1738 7.1738 7.5731 7.5731 7.7636 7.7636 8.4540 8.4540 8.8420 8.8420 10.2674 10.2674 10.6541 10.6541 10.9011 10.9011 10.9999 10.9999 11.6684 11.6684 11.9573 11.9573 12.0962 12.0962 12.1089 12.1089 12.3047 12.3047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4917 0.4917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.4536 ev ! total energy = -1012.47593318 Ry Harris-Foulkes estimate = -1012.47593318 Ry estimated scf accuracy < 1.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -524.56732776 Ry hartree contribution = 338.00619602 Ry xc contribution = -274.44411569 Ry ewald contribution = -551.47042817 Ry smearing contrib. (-TS) = -0.00025758 Ry convergence has been achieved in 9 iterations Writing output data file SrGaGe.save init_run : 2.52s CPU 2.63s WALL ( 1 calls) electrons : 73.85s CPU 74.62s WALL ( 1 calls) Called by init_run: wfcinit : 2.14s CPU 2.17s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 64.41s CPU 65.01s WALL ( 10 calls) sum_band : 8.24s CPU 8.35s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.07s CPU 0.05s WALL ( 10 calls) newd : 1.16s CPU 1.19s WALL ( 10 calls) mix_rho : 0.03s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.08s WALL ( 210 calls) cegterg : 63.22s CPU 63.79s WALL ( 100 calls) Called by sum_band: sum_band:bec : 1.00s CPU 1.00s WALL ( 100 calls) addusdens : 0.58s CPU 0.59s WALL ( 10 calls) Called by *egterg: h_psi : 36.26s CPU 36.73s WALL ( 580 calls) s_psi : 3.02s CPU 3.03s WALL ( 580 calls) g_psi : 0.04s CPU 0.04s WALL ( 470 calls) cdiaghg : 20.04s CPU 20.12s WALL ( 560 calls) cegterg:over : 2.33s CPU 2.36s WALL ( 470 calls) cegterg:upda : 1.64s CPU 1.62s WALL ( 470 calls) cegterg:last : 0.57s CPU 0.58s WALL ( 100 calls) cdiaghg:chol : 0.82s CPU 0.84s WALL ( 560 calls) cdiaghg:inve : 0.64s CPU 0.65s WALL ( 560 calls) cdiaghg:para : 1.41s CPU 1.41s WALL ( 1120 calls) Called by h_psi: h_psi:vloc : 30.80s CPU 31.30s WALL ( 580 calls) h_psi:vnl : 5.40s CPU 5.38s WALL ( 580 calls) add_vuspsi : 2.80s CPU 2.75s WALL ( 580 calls) General routines calbec : 3.55s CPU 3.58s WALL ( 680 calls) fft : 0.15s CPU 0.16s WALL ( 304 calls) ffts : 0.04s CPU 0.03s WALL ( 80 calls) fftw : 35.12s CPU 35.67s WALL ( 170788 calls) interpolate : 0.08s CPU 0.08s WALL ( 80 calls) Parallel routines fft_scatter : 24.63s CPU 25.16s WALL ( 171172 calls) PWSCF : 1m21.88s CPU 1m23.62s WALL This run was terminated on: 21:53:29 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=