Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:34:37 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 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 band group 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 97 53 14 9103 3685 528 Max 98 54 15 9112 3714 539 Sum 3505 1921 517 327873 133111 19123 bravais-lattice index = 14 lattice parameter (alat) = 12.5982 a.u. unit-cell volume = 3376.6728 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 196.00 number of Kohn-Sham states= 236 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 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)= 12.598236 celldm(2)= 1.000000 celldm(3)= 1.949975 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.949975 ) 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 0.512827 ) PseudoPot. # 1 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 N 5.00 14.00670 N( 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 ) ( 0.9749876 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9749876 ) 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 ) ( 0.9749876 ) 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 ) ( 0.9749876 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9749876 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9749876 ) 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 ) ( 0.9749876 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9749876 ) 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 ) ( 0.9749876 ) 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 ) ( 0.9749876 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9749876 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9749876 ) 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 0.1709423), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1709423), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1709423), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1709423), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1709423), 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: 327873 G-vectors FFT dimensions: ( 72, 72, 144) Smooth grid: 133111 G-vectors FFT dimensions: ( 54, 54, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.41 Mb ( 946, 236) NL pseudopotentials 4.45 Mb ( 473, 616) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.07 Mb ( 9107) G-vector shells 0.03 Mb ( 4228) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 13.63 Mb ( 946, 944) Each subspace H/S matrix 0.85 Mb ( 236, 236) Each matrix 4.44 Mb ( 616, 2, 236) Arrays for rho mixing 2.53 Mb ( 20736, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 195.90332, renormalised to 196.00000 Starting wfc are 308 randomized atomic wfcs total cpu time spent up to now is 12.0 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.5 total cpu time spent up to now is 45.8 secs total energy = -1384.50658779 Ry Harris-Foulkes estimate = -1392.69916130 Ry estimated scf accuracy < 10.63169806 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-03, avg # of iterations = 4.4 total cpu time spent up to now is 75.1 secs total energy = -1382.79433715 Ry Harris-Foulkes estimate = -1398.50903351 Ry estimated scf accuracy < 44.51586391 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-03, avg # of iterations = 3.0 total cpu time spent up to now is 98.5 secs total energy = -1390.13869547 Ry Harris-Foulkes estimate = -1390.42158150 Ry estimated scf accuracy < 1.30235502 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-04, avg # of iterations = 2.2 total cpu time spent up to now is 117.5 secs total energy = -1390.20676365 Ry Harris-Foulkes estimate = -1390.23561842 Ry estimated scf accuracy < 0.38862508 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-04, avg # of iterations = 2.6 total cpu time spent up to now is 135.8 secs total energy = -1390.10033129 Ry Harris-Foulkes estimate = -1390.21149924 Ry estimated scf accuracy < 0.29457355 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 4.4 total cpu time spent up to now is 158.9 secs total energy = -1390.14604677 Ry Harris-Foulkes estimate = -1390.15025352 Ry estimated scf accuracy < 0.01397763 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-06, avg # of iterations = 9.8 total cpu time spent up to now is 195.0 secs total energy = -1390.14779158 Ry Harris-Foulkes estimate = -1390.14815117 Ry estimated scf accuracy < 0.00109338 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.58E-07, avg # of iterations = 4.8 total cpu time spent up to now is 219.9 secs total energy = -1390.14800501 Ry Harris-Foulkes estimate = -1390.14803082 Ry estimated scf accuracy < 0.00005436 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-08, avg # of iterations = 3.9 total cpu time spent up to now is 247.3 secs total energy = -1390.14801784 Ry Harris-Foulkes estimate = -1390.14802450 Ry estimated scf accuracy < 0.00001460 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-09, avg # of iterations = 3.0 total cpu time spent up to now is 268.8 secs total energy = -1390.14802030 Ry Harris-Foulkes estimate = -1390.14802057 Ry estimated scf accuracy < 0.00000172 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-10, avg # of iterations = 3.0 total cpu time spent up to now is 292.1 secs total energy = -1390.14802059 Ry Harris-Foulkes estimate = -1390.14802064 Ry estimated scf accuracy < 0.00000011 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-11, avg # of iterations = 2.1 total cpu time spent up to now is 314.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16641 PWs) bands (ev): -26.0271 -26.0271 -25.9846 -25.9846 -25.9639 -25.9639 -25.9284 -25.9284 -25.9284 -25.9284 -25.9205 -25.9205 -25.8989 -25.8989 -25.8989 -25.8989 -25.8691 -25.8691 -25.8691 -25.8691 -25.8390 -25.8390 -25.8390 -25.8390 -9.1919 -9.1919 -9.0947 -9.0947 -9.0903 -9.0903 -9.0455 -9.0455 -9.0327 -9.0327 -9.0226 -9.0226 -9.0110 -9.0110 -8.9539 -8.9539 -8.9444 -8.9444 -8.8535 -8.8535 -8.8014 -8.8014 -8.6272 -8.6272 -8.1532 -8.1532 -8.1110 -8.1110 -8.0657 -8.0657 -8.0637 -8.0637 -8.0457 -8.0457 -8.0230 -8.0230 -7.9743 -7.9743 -7.9333 -7.9333 -7.9229 -7.9229 -7.8472 -7.8472 -7.7702 -7.7702 -7.7126 -7.7126 -7.7028 -7.7028 -7.6594 -7.6594 -7.6574 -7.6574 -7.6063 -7.6063 -7.5784 -7.5784 -7.5079 -7.5079 -7.3601 -7.3601 -7.3576 -7.3576 -7.3375 -7.3375 -7.3035 -7.3035 -7.3016 -7.3016 -7.2851 -7.2851 -6.3108 -6.3108 -6.3095 -6.3095 -6.3094 -6.3094 -6.2758 -6.2758 -5.9723 -5.9723 -5.9687 -5.9687 -5.7696 -5.7696 -5.7593 -5.7593 -5.6192 -5.6192 -5.6183 -5.6183 -4.4885 -4.4885 -4.3743 -4.3743 -3.4686 -3.4686 -3.4664 -3.4664 -3.3751 -3.3751 -3.3714 -3.3714 -2.6137 -2.6137 -2.6048 -2.6048 -2.5584 -2.5584 -2.5221 -2.5221 3.3595 3.3595 3.3652 3.3652 5.1135 5.1135 5.1525 5.1525 5.4544 5.4544 5.4756 5.4756 5.6042 5.6042 5.6300 5.6300 6.5320 6.5320 6.6495 6.6495 6.7152 6.7152 6.8823 6.8823 6.8884 6.8884 6.9841 6.9841 6.9885 6.9885 6.9981 6.9981 7.0175 7.0175 7.0637 7.0637 7.1454 7.1454 7.1464 7.1464 7.3064 7.3064 7.3089 7.3089 7.3579 7.3579 7.3780 7.3780 7.4162 7.4162 7.4592 7.4592 7.7134 7.7134 7.7158 7.7158 7.7881 7.7881 7.9386 7.9386 8.2112 8.2112 9.7158 9.7158 10.3097 10.3097 10.7300 10.7300 11.1876 11.1876 11.1924 11.1924 11.2030 11.2030 11.3233 11.3233 11.3299 11.3299 11.3467 11.3467 11.3889 11.3889 11.4580 11.4580 11.8978 11.8978 12.1257 12.1257 12.1704 12.1704 12.1813 12.1813 12.5434 12.5434 12.9668 12.9670 12.9994 13.0841 13.0841 13.0863 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1709 ( 16582 PWs) bands (ev): -26.0203 -26.0203 -26.0022 -26.0022 -25.9461 -25.9461 -25.9275 -25.9275 -25.9232 -25.9232 -25.9232 -25.9232 -25.9097 -25.9097 -25.9097 -25.9097 -25.8581 -25.8581 -25.8581 -25.8581 -25.8443 -25.8443 -25.8443 -25.8443 -9.1408 -9.1408 -9.0962 -9.0962 -9.0954 -9.0954 -9.0312 -9.0312 -9.0305 -9.0305 -9.0221 -9.0221 -8.9967 -8.9967 -8.9852 -8.9852 -8.9724 -8.9724 -8.9617 -8.9617 -8.7006 -8.7006 -8.6420 -8.6420 -8.1447 -8.1447 -8.1134 -8.1134 -8.0995 -8.0995 -8.0785 -8.0785 -7.9965 -7.9965 -7.9899 -7.9899 -7.9698 -7.9698 -7.9481 -7.9481 -7.9375 -7.9375 -7.9214 -7.9214 -7.7589 -7.7589 -7.7396 -7.7396 -7.6561 -7.6561 -7.6448 -7.6448 -7.6264 -7.6264 -7.5365 -7.5365 -7.5340 -7.5340 -7.5154 -7.5154 -7.4025 -7.4025 -7.3768 -7.3768 -7.3523 -7.3523 -7.3401 -7.3401 -7.3024 -7.3024 -7.2960 -7.2960 -6.3095 -6.3095 -6.3095 -6.3095 -6.3000 -6.3000 -6.2828 -6.2828 -5.9714 -5.9714 -5.9695 -5.9695 -5.7667 -5.7667 -5.7616 -5.7616 -5.6190 -5.6190 -5.6185 -5.6185 -4.4590 -4.4590 -4.4020 -4.4020 -3.4680 -3.4680 -3.4669 -3.4669 -3.3741 -3.3741 -3.3722 -3.3722 -2.6115 -2.6115 -2.6070 -2.6070 -2.5493 -2.5493 -2.5312 -2.5312 3.3609 3.3609 3.3638 3.3638 5.1226 5.1226 5.1420 5.1420 5.4927 5.4927 5.5149 5.5149 5.5678 5.5678 5.5923 5.5923 6.5735 6.5735 6.6628 6.6628 6.7284 6.7284 6.9105 6.9105 6.9134 6.9134 6.9223 6.9223 6.9699 6.9699 6.9925 6.9925 6.9941 6.9941 7.0050 7.0050 7.0377 7.0377 7.0387 7.0387 7.3665 7.3665 7.3952 7.3952 7.3991 7.3991 7.4390 7.4390 7.4728 7.4728 7.4731 7.4731 7.6453 7.6453 7.6491 7.6491 7.8282 7.8282 7.9042 7.9042 8.5199 8.5199 9.1811 9.1811 10.5645 10.5645 10.6979 10.6979 11.2209 11.2209 11.2218 11.2218 11.2344 11.2344 11.2843 11.2843 11.2881 11.2881 11.2974 11.2974 11.6052 11.6052 11.7329 11.7329 11.9458 11.9458 12.0577 12.0577 12.2019 12.2019 12.3119 12.3119 12.3267 12.3267 12.6669 12.6669 12.6870 12.6870 12.7148 12.7148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16639 PWs) bands (ev): -26.0187 -26.0187 -25.9772 -25.9772 -25.9559 -25.9559 -25.9367 -25.9367 -25.9289 -25.9289 -25.9136 -25.9136 -25.9060 -25.9060 -25.8992 -25.8992 -25.8771 -25.8771 -25.8695 -25.8695 -25.8457 -25.8457 -25.8392 -25.8392 -9.1715 -9.1715 -9.0935 -9.0935 -9.0745 -9.0745 -9.0422 -9.0422 -9.0233 -9.0233 -9.0085 -9.0085 -8.9934 -8.9934 -8.9485 -8.9485 -8.9306 -8.9306 -8.8563 -8.8563 -8.8056 -8.8056 -8.6514 -8.6514 -8.1524 -8.1524 -8.0796 -8.0796 -8.0743 -8.0743 -8.0468 -8.0468 -8.0318 -8.0318 -8.0090 -8.0090 -7.9636 -7.9636 -7.9069 -7.9069 -7.9007 -7.9007 -7.8641 -7.8641 -7.7785 -7.7785 -7.7435 -7.7435 -7.7205 -7.7205 -7.6547 -7.6547 -7.6434 -7.6434 -7.6183 -7.6183 -7.5812 -7.5812 -7.5337 -7.5337 -7.4202 -7.4202 -7.3886 -7.3886 -7.3440 -7.3440 -7.3418 -7.3418 -7.3247 -7.3247 -7.3076 -7.3076 -6.3100 -6.3100 -6.3088 -6.3088 -6.2948 -6.2948 -6.2742 -6.2742 -5.9762 -5.9762 -5.9740 -5.9740 -5.7634 -5.7634 -5.7574 -5.7574 -5.6194 -5.6194 -5.6191 -5.6191 -4.4178 -4.4178 -4.3380 -4.3380 -3.4853 -3.4853 -3.4845 -3.4845 -3.3973 -3.3973 -3.3945 -3.3945 -2.6070 -2.6070 -2.5962 -2.5962 -2.5421 -2.5421 -2.5230 -2.5230 3.3519 3.3519 3.3633 3.3633 5.2403 5.2403 5.3206 5.3206 5.3691 5.3691 5.4554 5.4554 5.5942 5.5942 5.6429 5.6429 6.4924 6.4924 6.6976 6.6976 6.7369 6.7369 6.8292 6.8292 6.8368 6.8368 6.9216 6.9216 6.9510 6.9510 6.9641 6.9641 6.9789 6.9789 7.0473 7.0473 7.1020 7.1020 7.1973 7.1973 7.2745 7.2745 7.2967 7.2967 7.3166 7.3166 7.4287 7.4287 7.4976 7.4976 7.5509 7.5509 7.6390 7.6390 7.6558 7.6558 7.7747 7.7747 7.8668 7.8668 8.6559 8.6559 9.6391 9.6391 10.4119 10.4119 10.6804 10.6804 10.7981 10.7981 10.9989 10.9989 11.0971 11.0971 11.1379 11.1379 11.1962 11.1962 11.4005 11.4005 11.5006 11.5006 11.6257 11.6257 11.6642 11.6642 11.8536 11.8537 12.2966 12.2966 12.3789 12.3789 12.4832 12.4832 12.5676 12.5676 12.6424 12.6424 12.7337 12.7338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1709 ( 16659 PWs) bands (ev): -26.0120 -26.0120 -25.9943 -25.9943 -25.9386 -25.9386 -25.9314 -25.9314 -25.9237 -25.9237 -25.9204 -25.9204 -25.9174 -25.9174 -25.9101 -25.9101 -25.8655 -25.8655 -25.8584 -25.8584 -25.8513 -25.8513 -25.8446 -25.8446 -9.1259 -9.1259 -9.0897 -9.0897 -9.0784 -9.0784 -9.0318 -9.0318 -9.0206 -9.0206 -9.0073 -9.0073 -8.9981 -8.9981 -8.9807 -8.9807 -8.9509 -8.9509 -8.9368 -8.9368 -8.7194 -8.7194 -8.6660 -8.6660 -8.1438 -8.1438 -8.1131 -8.1131 -8.0714 -8.0714 -8.0559 -8.0559 -8.0003 -8.0003 -7.9841 -7.9841 -7.9493 -7.9493 -7.9303 -7.9303 -7.9263 -7.9263 -7.9062 -7.9062 -7.7819 -7.7819 -7.7641 -7.7641 -7.6578 -7.6578 -7.6438 -7.6438 -7.6249 -7.6249 -7.5728 -7.5728 -7.5481 -7.5481 -7.5115 -7.5115 -7.4226 -7.4226 -7.4060 -7.4060 -7.3741 -7.3741 -7.3650 -7.3650 -7.3430 -7.3430 -7.3315 -7.3315 -6.3098 -6.3098 -6.3091 -6.3091 -6.2886 -6.2886 -6.2784 -6.2784 -5.9757 -5.9757 -5.9745 -5.9745 -5.7618 -5.7618 -5.7588 -5.7588 -5.6193 -5.6193 -5.6192 -5.6192 -4.3969 -4.3969 -4.3570 -4.3570 -3.4854 -3.4854 -3.4836 -3.4836 -3.3972 -3.3972 -3.3954 -3.3954 -2.6042 -2.6042 -2.5988 -2.5988 -2.5375 -2.5375 -2.5279 -2.5279 3.3549 3.3549 3.3606 3.3606 5.2551 5.2551 5.2919 5.2919 5.4225 5.4225 5.4799 5.4799 5.5648 5.5648 5.6069 5.6069 6.5352 6.5352 6.6570 6.6570 6.7222 6.7222 6.7808 6.7808 6.8504 6.8504 6.8941 6.8941 6.9224 6.9224 6.9522 6.9522 7.0171 7.0171 7.0316 7.0316 7.1268 7.1268 7.1689 7.1689 7.2968 7.2968 7.3490 7.3490 7.3905 7.3905 7.4329 7.4329 7.5084 7.5084 7.5556 7.5556 7.5959 7.5959 7.6239 7.6239 7.7949 7.7949 7.8397 7.8397 8.8534 8.8534 9.3185 9.3185 10.5291 10.5291 10.6810 10.6810 10.8021 10.8021 10.9617 10.9617 11.0682 11.0682 11.1234 11.1234 11.2721 11.2721 11.3836 11.3836 11.4763 11.4763 11.6200 11.6200 11.7673 11.7673 11.8994 11.8994 12.1247 12.1247 12.3701 12.3701 12.5772 12.5772 12.6195 12.6195 12.6579 12.6581 12.7557 12.7557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16647 PWs) bands (ev): -25.9990 -25.9990 -25.9600 -25.9600 -25.9562 -25.9562 -25.9371 -25.9371 -25.9299 -25.9299 -25.9225 -25.9225 -25.8998 -25.8998 -25.8973 -25.8973 -25.8958 -25.8958 -25.8703 -25.8703 -25.8614 -25.8614 -25.8396 -25.8396 -9.1305 -9.1305 -9.0947 -9.0947 -9.0460 -9.0460 -9.0314 -9.0314 -9.0084 -9.0084 -8.9895 -8.9895 -8.9536 -8.9536 -8.9133 -8.9133 -8.8818 -8.8818 -8.8703 -8.8703 -8.8342 -8.8342 -8.7413 -8.7413 -8.1327 -8.1327 -8.0747 -8.0747 -8.0535 -8.0535 -8.0289 -8.0289 -8.0069 -8.0069 -7.9688 -7.9688 -7.9401 -7.9401 -7.9123 -7.9123 -7.8777 -7.8777 -7.8520 -7.8520 -7.7859 -7.7859 -7.7504 -7.7504 -7.7077 -7.7077 -7.6940 -7.6940 -7.6659 -7.6659 -7.6462 -7.6462 -7.5873 -7.5873 -7.5693 -7.5693 -7.4869 -7.4869 -7.4640 -7.4640 -7.4246 -7.4246 -7.3595 -7.3595 -7.3446 -7.3446 -7.3153 -7.3153 -6.3107 -6.3107 -6.3075 -6.3075 -6.2757 -6.2757 -6.2727 -6.2727 -5.9829 -5.9829 -5.9819 -5.9819 -5.7552 -5.7552 -5.7549 -5.7549 -5.6203 -5.6203 -5.6196 -5.6196 -4.2963 -4.2963 -4.2776 -4.2776 -3.5217 -3.5217 -3.5169 -3.5169 -3.4433 -3.4433 -3.4247 -3.4247 -2.6065 -2.6065 -2.5640 -2.5640 -2.5294 -2.5294 -2.5170 -2.5170 3.3388 3.3388 3.3549 3.3549 5.2678 5.2678 5.4175 5.4175 5.5276 5.5276 5.6183 5.6183 5.6564 5.6564 5.6844 5.6844 6.3927 6.3927 6.5273 6.5273 6.5743 6.5743 6.6216 6.6216 6.6904 6.6904 6.8141 6.8141 6.9077 6.9077 6.9893 6.9893 7.0000 7.0000 7.1789 7.1789 7.1889 7.1889 7.2420 7.2420 7.2795 7.2795 7.3315 7.3315 7.3985 7.3985 7.4893 7.4893 7.5492 7.5492 7.5653 7.5653 7.6341 7.6341 7.6680 7.6680 7.7161 7.7161 7.7492 7.7492 9.2737 9.2737 9.4679 9.4679 10.3258 10.3258 10.3766 10.3766 10.5998 10.5998 10.7199 10.7199 10.8835 10.8835 11.0588 11.0588 11.1351 11.1351 11.4200 11.4200 11.5045 11.5045 11.5856 11.5856 11.8325 11.8325 11.8539 11.8539 12.0632 12.0632 12.1663 12.1663 12.1902 12.1902 12.3681 12.3683 12.3995 12.3996 12.4559 12.4561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1709 ( 16655 PWs) bands (ev): -25.9927 -25.9927 -25.9757 -25.9757 -25.9505 -25.9505 -25.9356 -25.9356 -25.9244 -25.9244 -25.9211 -25.9211 -25.9108 -25.9108 -25.9038 -25.9038 -25.8828 -25.8828 -25.8676 -25.8676 -25.8588 -25.8588 -25.8450 -25.8450 -9.1033 -9.1033 -9.0683 -9.0683 -9.0559 -9.0559 -9.0291 -9.0291 -9.0115 -9.0115 -8.9842 -8.9842 -8.9808 -8.9808 -8.9504 -8.9504 -8.9038 -8.9038 -8.8804 -8.8804 -8.7844 -8.7844 -8.7500 -8.7500 -8.1243 -8.1243 -8.0901 -8.0901 -8.0470 -8.0470 -8.0299 -8.0299 -8.0171 -8.0171 -7.9893 -7.9893 -7.9386 -7.9386 -7.9197 -7.9197 -7.8773 -7.8773 -7.8531 -7.8531 -7.7736 -7.7736 -7.7396 -7.7396 -7.7206 -7.7206 -7.6991 -7.6991 -7.6662 -7.6662 -7.6020 -7.6020 -7.5517 -7.5517 -7.5093 -7.5093 -7.4702 -7.4702 -7.4543 -7.4543 -7.4290 -7.4290 -7.4030 -7.4030 -7.3822 -7.3822 -7.3570 -7.3570 -6.3100 -6.3100 -6.3082 -6.3082 -6.2747 -6.2747 -6.2732 -6.2732 -5.9828 -5.9828 -5.9820 -5.9820 -5.7551 -5.7551 -5.7550 -5.7550 -5.6202 -5.6202 -5.6198 -5.6198 -4.2911 -4.2911 -4.2818 -4.2818 -3.5189 -3.5189 -3.5146 -3.5146 -3.4414 -3.4414 -3.4315 -3.4315 -2.5956 -2.5956 -2.5741 -2.5741 -2.5267 -2.5267 -2.5202 -2.5202 3.3431 3.3431 3.3512 3.3512 5.2960 5.2960 5.3641 5.3641 5.5715 5.5715 5.6272 5.6272 5.6430 5.6430 5.6749 5.6749 6.4295 6.4295 6.5138 6.5138 6.5556 6.5556 6.6149 6.6149 6.7135 6.7135 6.7814 6.7814 6.9160 6.9160 6.9607 6.9607 7.0167 7.0167 7.0927 7.0927 7.1534 7.1534 7.1812 7.1812 7.3765 7.3765 7.4375 7.4375 7.4467 7.4467 7.4990 7.4990 7.5512 7.5512 7.5674 7.5674 7.6459 7.6459 7.6546 7.6546 7.6882 7.6882 7.7085 7.7085 9.3214 9.3214 9.4183 9.4183 10.4040 10.4040 10.4259 10.4259 10.7025 10.7025 10.7120 10.7120 10.7926 10.7926 10.9737 10.9737 11.0692 11.0692 11.2176 11.2176 11.5112 11.5112 11.5703 11.5703 11.8278 11.8278 11.8538 11.8538 12.0022 12.0022 12.0223 12.0223 12.2982 12.2982 12.3898 12.3898 12.5329 12.5329 12.6121 12.6122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16641 PWs) bands (ev): -26.0040 -26.0040 -25.9644 -25.9644 -25.9511 -25.9511 -25.9418 -25.9418 -25.9297 -25.9297 -25.9184 -25.9184 -25.9014 -25.9014 -25.8998 -25.8998 -25.8910 -25.8910 -25.8701 -25.8701 -25.8575 -25.8575 -25.8396 -25.8396 -9.1367 -9.1367 -9.0881 -9.0881 -9.0508 -9.0508 -9.0342 -9.0342 -9.0069 -9.0069 -8.9922 -8.9922 -8.9528 -8.9528 -8.9396 -8.9396 -8.9138 -8.9138 -8.8656 -8.8656 -8.8221 -8.8221 -8.7124 -8.7124 -8.1380 -8.1380 -8.0857 -8.0857 -8.0528 -8.0528 -8.0295 -8.0295 -8.0170 -8.0170 -7.9681 -7.9681 -7.9411 -7.9411 -7.9088 -7.9088 -7.8907 -7.8907 -7.8709 -7.8709 -7.7748 -7.7748 -7.7425 -7.7425 -7.7266 -7.7266 -7.6884 -7.6884 -7.6485 -7.6485 -7.6221 -7.6221 -7.5882 -7.5882 -7.5609 -7.5609 -7.4795 -7.4795 -7.4506 -7.4506 -7.4091 -7.4091 -7.3543 -7.3543 -7.3401 -7.3401 -7.3184 -7.3184 -6.3105 -6.3105 -6.3078 -6.3078 -6.2801 -6.2801 -6.2721 -6.2721 -5.9815 -5.9815 -5.9807 -5.9807 -5.7574 -5.7574 -5.7547 -5.7547 -5.6203 -5.6203 -5.6194 -5.6194 -4.3225 -4.3225 -4.2895 -4.2895 -3.5179 -3.5179 -3.5015 -3.5015 -3.4386 -3.4386 -3.4188 -3.4188 -2.5978 -2.5978 -2.5714 -2.5714 -2.5298 -2.5298 -2.5268 -2.5268 3.3357 3.3357 3.3614 3.3614 5.2959 5.2959 5.4559 5.4559 5.4930 5.4930 5.5327 5.5327 5.5900 5.5900 5.6361 5.6361 6.4156 6.4156 6.5760 6.5760 6.6617 6.6617 6.7458 6.7458 6.7966 6.7966 6.8033 6.8033 6.8975 6.8975 6.9318 6.9318 6.9986 6.9986 7.0540 7.0540 7.1470 7.1470 7.1571 7.1571 7.2717 7.2717 7.3682 7.3682 7.4870 7.4870 7.5362 7.5362 7.5567 7.5567 7.5713 7.5713 7.5824 7.5824 7.5891 7.5891 7.7380 7.7380 7.7879 7.7879 9.1143 9.1143 9.4888 9.4888 10.4533 10.4533 10.5193 10.5193 10.5223 10.5223 10.8071 10.8071 10.9177 10.9177 11.0450 11.0450 11.1945 11.1945 11.2708 11.2708 11.5797 11.5797 11.6715 11.6715 11.8190 11.8190 11.8473 11.8473 11.9569 11.9569 12.0407 12.0407 12.2288 12.2288 12.3042 12.3042 12.3962 12.3962 12.7709 12.7710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1709 ( 16638 PWs) bands (ev): -25.9976 -25.9976 -25.9804 -25.9804 -25.9455 -25.9455 -25.9308 -25.9308 -25.9259 -25.9259 -25.9241 -25.9241 -25.9109 -25.9109 -25.9079 -25.9079 -25.8784 -25.8784 -25.8633 -25.8633 -25.8590 -25.8590 -25.8450 -25.8450 -9.0997 -9.0997 -9.0755 -9.0755 -9.0523 -9.0523 -9.0280 -9.0280 -9.0120 -9.0120 -8.9902 -8.9902 -8.9841 -8.9841 -8.9594 -8.9594 -8.9235 -8.9235 -8.9107 -8.9107 -8.7630 -8.7630 -8.7238 -8.7238 -8.1293 -8.1293 -8.1053 -8.1053 -8.0499 -8.0499 -8.0362 -8.0362 -8.0074 -8.0074 -7.9793 -7.9793 -7.9395 -7.9395 -7.9192 -7.9192 -7.9000 -7.9000 -7.8728 -7.8728 -7.7770 -7.7770 -7.7630 -7.7630 -7.6945 -7.6945 -7.6795 -7.6795 -7.6273 -7.6273 -7.6079 -7.6079 -7.5519 -7.5519 -7.5076 -7.5076 -7.4594 -7.4594 -7.4487 -7.4487 -7.4162 -7.4162 -7.3954 -7.3954 -7.3756 -7.3756 -7.3590 -7.3590 -6.3099 -6.3099 -6.3085 -6.3085 -6.2776 -6.2776 -6.2737 -6.2737 -5.9813 -5.9813 -5.9809 -5.9809 -5.7567 -5.7567 -5.7554 -5.7554 -5.6201 -5.6201 -5.6196 -5.6196 -4.3135 -4.3135 -4.2970 -4.2970 -3.5130 -3.5130 -3.5048 -3.5048 -3.4343 -3.4343 -3.4244 -3.4244 -2.5913 -2.5913 -2.5781 -2.5781 -2.5290 -2.5290 -2.5276 -2.5276 3.3423 3.3423 3.3551 3.3551 5.3491 5.3491 5.4579 5.4579 5.4671 5.4671 5.4974 5.4974 5.5986 5.5986 5.6263 5.6263 6.4462 6.4462 6.5234 6.5234 6.7018 6.7018 6.7575 6.7575 6.7848 6.7848 6.7952 6.7952 6.8573 6.8573 6.9128 6.9128 7.0427 7.0427 7.0726 7.0726 7.1170 7.1170 7.1538 7.1538 7.2999 7.2999 7.4103 7.4103 7.4296 7.4296 7.4879 7.4879 7.5662 7.5662 7.6074 7.6074 7.6127 7.6127 7.6201 7.6201 7.7248 7.7248 7.7571 7.7571 9.2063 9.2063 9.3955 9.3955 10.5323 10.5323 10.5541 10.5541 10.6235 10.6235 10.6922 10.6922 10.8591 10.8591 10.8788 10.8788 11.1858 11.1858 11.2876 11.2876 11.5733 11.5733 11.6748 11.6748 11.7281 11.7281 11.8186 11.8186 11.9043 11.9043 12.1486 12.1486 12.2528 12.2528 12.4383 12.4383 12.4952 12.4952 12.7785 12.7791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16646 PWs) bands (ev): -25.9872 -25.9872 -25.9676 -25.9676 -25.9498 -25.9498 -25.9329 -25.9329 -25.9300 -25.9300 -25.9258 -25.9258 -25.9068 -25.9068 -25.9002 -25.9002 -25.8876 -25.8876 -25.8718 -25.8718 -25.8699 -25.8699 -25.8399 -25.8399 -9.1046 -9.1046 -9.0874 -9.0874 -9.0479 -9.0479 -9.0155 -9.0155 -8.9904 -8.9904 -8.9727 -8.9727 -8.9376 -8.9376 -8.9150 -8.9150 -8.8825 -8.8825 -8.8597 -8.8597 -8.8524 -8.8524 -8.8015 -8.8015 -8.1286 -8.1286 -8.0697 -8.0697 -8.0609 -8.0609 -8.0394 -8.0394 -7.9768 -7.9768 -7.9593 -7.9593 -7.9443 -7.9443 -7.9118 -7.9118 -7.8978 -7.8978 -7.8409 -7.8409 -7.7724 -7.7724 -7.7561 -7.7561 -7.7388 -7.7388 -7.6613 -7.6613 -7.6436 -7.6436 -7.6410 -7.6410 -7.5850 -7.5850 -7.5640 -7.5640 -7.5151 -7.5151 -7.4980 -7.4980 -7.4715 -7.4715 -7.3593 -7.3593 -7.3452 -7.3452 -7.3242 -7.3242 -6.3110 -6.3110 -6.3070 -6.3070 -6.2764 -6.2764 -6.2681 -6.2681 -5.9859 -5.9859 -5.9838 -5.9838 -5.7557 -5.7557 -5.7519 -5.7519 -5.6209 -5.6209 -5.6194 -5.6194 -4.2674 -4.2674 -4.2533 -4.2533 -3.5391 -3.5391 -3.5130 -3.5130 -3.4645 -3.4645 -3.4378 -3.4378 -2.5824 -2.5824 -2.5507 -2.5507 -2.5354 -2.5354 -2.5297 -2.5297 3.3219 3.3219 3.3601 3.3601 5.2991 5.2991 5.4798 5.4798 5.5107 5.5107 5.6067 5.6067 5.6553 5.6553 5.8030 5.8030 6.4085 6.4085 6.4976 6.4976 6.5205 6.5205 6.6691 6.6691 6.6806 6.6806 6.7562 6.7562 6.8409 6.8409 6.8815 6.8815 6.9813 6.9813 7.0739 7.0739 7.1892 7.1892 7.2210 7.2210 7.3088 7.3088 7.4287 7.4287 7.4740 7.4740 7.5553 7.5553 7.5716 7.5716 7.5991 7.5991 7.6356 7.6356 7.6608 7.6608 7.6747 7.6747 7.7618 7.7618 9.3676 9.3676 9.3758 9.3758 10.2390 10.2390 10.3520 10.3520 10.5605 10.5605 10.6571 10.6571 10.9444 10.9444 11.0803 11.0803 11.3460 11.3460 11.3659 11.3659 11.4072 11.4072 11.5058 11.5058 11.7746 11.7746 11.8835 11.8835 11.8916 11.8916 11.9078 11.9078 11.9750 11.9750 12.2161 12.2161 12.5762 12.5762 12.6128 12.6128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1709 ( 16622 PWs) bands (ev): -25.9811 -25.9811 -25.9647 -25.9647 -25.9617 -25.9617 -25.9462 -25.9462 -25.9250 -25.9250 -25.9113 -25.9113 -25.9107 -25.9107 -25.8939 -25.8939 -25.8930 -25.8930 -25.8772 -25.8772 -25.8593 -25.8593 -25.8453 -25.8453 -9.0820 -9.0820 -9.0577 -9.0577 -9.0415 -9.0415 -9.0248 -9.0248 -9.0016 -9.0016 -8.9796 -8.9796 -8.9681 -8.9681 -8.9432 -8.9432 -8.8763 -8.8763 -8.8627 -8.8627 -8.8288 -8.8288 -8.8084 -8.8084 -8.1165 -8.1165 -8.0832 -8.0832 -8.0508 -8.0508 -8.0408 -8.0408 -8.0128 -8.0128 -7.9965 -7.9965 -7.9395 -7.9395 -7.9185 -7.9185 -7.8551 -7.8551 -7.8228 -7.8228 -7.7662 -7.7662 -7.7544 -7.7544 -7.7457 -7.7457 -7.7165 -7.7165 -7.6253 -7.6253 -7.5968 -7.5968 -7.5406 -7.5406 -7.5102 -7.5102 -7.4997 -7.4997 -7.4846 -7.4846 -7.4598 -7.4598 -7.4107 -7.4107 -7.3859 -7.3859 -7.3665 -7.3665 -6.3100 -6.3100 -6.3080 -6.3080 -6.2741 -6.2741 -6.2700 -6.2700 -5.9854 -5.9854 -5.9843 -5.9843 -5.7548 -5.7548 -5.7529 -5.7529 -5.6205 -5.6205 -5.6198 -5.6198 -4.2637 -4.2637 -4.2566 -4.2566 -3.5313 -3.5313 -3.5179 -3.5179 -3.4589 -3.4589 -3.4452 -3.4452 -2.5746 -2.5746 -2.5587 -2.5587 -2.5339 -2.5339 -2.5311 -2.5311 3.3315 3.3315 3.3506 3.3506 5.3373 5.3373 5.4243 5.4243 5.5337 5.5337 5.5811 5.5811 5.7002 5.7002 5.7712 5.7712 6.4270 6.4270 6.4781 6.4781 6.5628 6.5628 6.6527 6.6527 6.6712 6.6712 6.6977 6.6977 6.8806 6.8806 6.9092 6.9092 7.0155 7.0155 7.0948 7.0948 7.1207 7.1207 7.1518 7.1518 7.3870 7.3870 7.4178 7.4178 7.4848 7.4848 7.4985 7.4985 7.5902 7.5902 7.6232 7.6232 7.6485 7.6485 7.6633 7.6633 7.6885 7.6885 7.7310 7.7310 9.3670 9.3670 9.3715 9.3715 10.3494 10.3494 10.4881 10.4881 10.5372 10.5372 10.6999 10.6999 10.8114 10.8114 10.8298 10.8298 11.3255 11.3255 11.3581 11.3581 11.4166 11.4166 11.5961 11.5961 11.6978 11.6978 11.7586 11.7586 11.7921 11.7921 12.0521 12.0521 12.0906 12.0906 12.2280 12.2280 12.5168 12.5168 12.6847 12.6847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.0761 ev ! total energy = -1390.14802061 Ry Harris-Foulkes estimate = -1390.14802061 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -511.46183312 Ry hartree contribution = 358.76938206 Ry xc contribution = -365.87975971 Ry ewald contribution = -871.57580982 Ry smearing contrib. (-TS) = -0.00000003 Ry convergence has been achieved in 12 iterations Writing output data file Sr6GaN5.save init_run : 13.31s CPU 9.50s WALL ( 1 calls) electrons : 390.81s CPU 302.94s WALL ( 1 calls) Called by init_run: wfcinit : 10.53s CPU 7.68s WALL ( 1 calls) potinit : 0.31s CPU 0.25s WALL ( 1 calls) Called by electrons: c_bands : 299.06s CPU 253.03s WALL ( 12 calls) sum_band : 77.14s CPU 41.27s WALL ( 12 calls) v_of_rho : 0.40s CPU 0.21s WALL ( 13 calls) v_h : 0.03s CPU 0.01s WALL ( 13 calls) v_xc : 0.38s CPU 0.19s WALL ( 13 calls) newd : 14.39s CPU 8.46s WALL ( 13 calls) mix_rho : 0.32s CPU 0.17s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.49s CPU 0.80s WALL ( 250 calls) cegterg : 280.27s CPU 243.26s WALL ( 120 calls) Called by sum_band: sum_band:bec : 8.08s CPU 4.09s WALL ( 120 calls) addusdens : 7.61s CPU 5.16s WALL ( 12 calls) Called by *egterg: h_psi : 156.87s CPU 118.92s WALL ( 637 calls) s_psi : 21.36s CPU 21.34s WALL ( 637 calls) g_psi : 0.31s CPU 0.35s WALL ( 507 calls) cdiaghg : 69.32s CPU 70.37s WALL ( 627 calls) cegterg:over : 13.68s CPU 13.67s WALL ( 507 calls) cegterg:upda : 11.02s CPU 11.14s WALL ( 507 calls) cegterg:last : 4.60s CPU 4.60s WALL ( 120 calls) cdiaghg:chol : 4.67s CPU 4.77s WALL ( 627 calls) cdiaghg:inve : 3.46s CPU 3.54s WALL ( 627 calls) cdiaghg:para : 6.85s CPU 6.88s WALL ( 1254 calls) Called by h_psi: h_psi:vloc : 119.52s CPU 81.66s WALL ( 637 calls) h_psi:vnl : 36.34s CPU 36.44s WALL ( 637 calls) add_vuspsi : 18.68s CPU 18.74s WALL ( 637 calls) General routines calbec : 36.55s CPU 27.35s WALL ( 757 calls) fft : 1.11s CPU 0.59s WALL ( 387 calls) ffts : 0.14s CPU 0.07s WALL ( 100 calls) fftw : 148.11s CPU 94.37s WALL ( 356936 calls) interpolate : 0.35s CPU 0.18s WALL ( 100 calls) Parallel routines fft_scatter : 45.44s CPU 33.73s WALL ( 357423 calls) PWSCF : 6m52.20s CPU 5m22.57s WALL This run was terminated on: 0:39:59 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=