Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:33:51 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 180 137 38 4712 3118 462 Max 181 138 39 4715 3130 465 Sum 6505 4957 1393 169707 112437 16699 bravais-lattice index = 14 lattice parameter (alat) = 18.9846 a.u. unit-cell volume = 2357.4538 (a.u.)^3 number of atoms/cell = 21 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 50.0000 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)= 18.984565 celldm(2)= 1.000000 celldm(3)= 0.397842 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 0.397842 ) 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 2.513561 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Br 7.00 79.90400 Br( 1.00) Sr 10.00 87.62000 Sr( 1.00) 6 Sym. Ops. (no inversion) found 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 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 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_3h (-6) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 s_h -s_h S3 -S3 S3^5 -S3^5 G_7 1.00 -1.00 0.50 -0.50 0.50 -0.50 0.00 0.00 0.87 -0.87 0.87 -0.87 G_8 1.00 -1.00 0.50 -0.50 0.50 -0.50 0.00 0.00 0.87 -0.87 0.87 -0.87 G_9 1.00 -1.00 0.50 -0.50 0.50 -0.50 0.00 0.00 -0.87 0.87 -0.87 0.87 G_10 1.00 -1.00 0.50 -0.50 0.50 -0.50 0.00 0.00 -0.87 0.87 -0.87 0.87 G_11 1.00 -1.00 -1.00 1.00 -1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 G_12 1.00 -1.00 -1.00 1.00 -1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 imaginary part E -E C3 -C3 C3^2 -C3^2 s_h -s_h S3 -S3 S3^5 -S3^5 G_7 0.00 0.00 0.87 -0.87 -0.87 0.87 1.00 -1.00 -0.50 0.50 0.50 -0.50 G_8 0.00 0.00 -0.87 0.87 0.87 -0.87 -1.00 1.00 0.50 -0.50 -0.50 0.50 G_9 0.00 0.00 0.87 -0.87 -0.87 0.87 -1.00 1.00 0.50 -0.50 -0.50 0.50 G_10 0.00 0.00 -0.87 0.87 0.87 -0.87 1.00 -1.00 -0.50 0.50 0.50 -0.50 G_11 0.00 0.00 0.00 0.00 0.00 0.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 G_12 0.00 0.00 0.00 0.00 0.00 0.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E S3 6 inv. 60 deg rotation - cryst. axis [0,0,-1] -S3 -6 inv. 60 deg rotation - cryst. axis [0,0,-1] E S3^5 5 inv. 60 deg rotation - cryst. axis [0,0,1] -S3^5 -5 inv. 60 deg rotation - cryst. axis [0,0,1] E Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.3590801), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.7181602), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 1.0772404), wk = 0.0317460 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0952381 k( 6) = ( 0.0000000 0.3849002 0.3590801), wk = 0.1904762 k( 7) = ( 0.0000000 0.3849002 0.7181602), wk = 0.1904762 k( 8) = ( 0.0000000 0.3849002 1.0772404), wk = 0.1904762 k( 9) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0317460 k( 10) = ( 0.3333333 0.5773503 0.3590801), wk = 0.0634921 k( 11) = ( 0.3333333 0.5773503 0.7181602), wk = 0.0634921 k( 12) = ( 0.3333333 0.5773503 1.0772404), wk = 0.0634921 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0317460 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0952381 k( 6) = ( 0.0000000 0.3333333 0.1428571), wk = 0.1904762 k( 7) = ( 0.0000000 0.3333333 0.2857143), wk = 0.1904762 k( 8) = ( 0.0000000 0.3333333 0.4285714), wk = 0.1904762 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0317460 k( 10) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0634921 k( 11) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0634921 k( 12) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0634921 Dense grid: 169707 G-vectors FFT dimensions: ( 100, 100, 40) Smooth grid: 112437 G-vectors FFT dimensions: ( 90, 90, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.37 Mb ( 774, 116) NL pseudopotentials 1.71 Mb ( 387, 290) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.04 Mb ( 4715) G-vector shells 0.02 Mb ( 2102) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.48 Mb ( 774, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 1.03 Mb ( 290, 2, 116) Arrays for rho mixing 2.44 Mb ( 20000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 95.94664, renormalised to 96.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 4.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.9 total cpu time spent up to now is 19.6 secs total energy = -566.07968033 Ry Harris-Foulkes estimate = -566.64752801 Ry estimated scf accuracy < 1.07737888 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 4.1 total cpu time spent up to now is 29.5 secs total energy = -566.27739752 Ry Harris-Foulkes estimate = -566.33877458 Ry estimated scf accuracy < 0.09635348 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-04, avg # of iterations = 5.2 total cpu time spent up to now is 41.9 secs total energy = -566.30553868 Ry Harris-Foulkes estimate = -566.32136343 Ry estimated scf accuracy < 0.03031177 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.16E-05, avg # of iterations = 7.4 total cpu time spent up to now is 54.1 secs total energy = -566.31354475 Ry Harris-Foulkes estimate = -566.31376034 Ry estimated scf accuracy < 0.00152154 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.58E-06, avg # of iterations = 6.9 total cpu time spent up to now is 66.8 secs total energy = -566.31394533 Ry Harris-Foulkes estimate = -566.31393108 Ry estimated scf accuracy < 0.00011293 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 2.0 total cpu time spent up to now is 75.2 secs total energy = -566.31397450 Ry Harris-Foulkes estimate = -566.31397141 Ry estimated scf accuracy < 0.00000387 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-09, avg # of iterations = 3.0 total cpu time spent up to now is 85.4 secs total energy = -566.31397585 Ry Harris-Foulkes estimate = -566.31397625 Ry estimated scf accuracy < 0.00000088 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.14E-10, avg # of iterations = 2.0 total cpu time spent up to now is 94.3 secs total energy = -566.31397606 Ry Harris-Foulkes estimate = -566.31397607 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.69E-11, avg # of iterations = 2.1 total cpu time spent up to now is 103.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14057 PWs) bands (ev): -28.4417 -28.4417 -28.4232 -28.4232 -28.4232 -28.4232 -28.4089 -28.4089 -28.3791 -28.3791 -28.3791 -28.3791 -28.3783 -28.3783 -11.3594 -11.3594 -11.2939 -11.2939 -11.2798 -11.2798 -11.2692 -11.2692 -11.2575 -11.2575 -11.2080 -11.2080 -11.1076 -11.1076 -10.4518 -10.4518 -10.3541 -10.3541 -10.2362 -10.2362 -10.2033 -10.2033 -10.1796 -10.1796 -10.1480 -10.1480 -10.0713 -10.0713 -10.0416 -10.0416 -10.0371 -10.0371 -10.0020 -10.0020 -9.9880 -9.9880 -9.9761 -9.9761 -9.9299 -9.9299 -9.9281 -9.9281 -9.2989 -9.2989 -9.2329 -9.2329 1.2882 1.2882 1.3628 1.3628 1.4600 1.4600 1.5199 1.5199 1.7433 1.7433 2.5631 2.5631 2.6951 2.6951 3.1255 3.1255 3.1670 3.1670 3.4218 3.4218 3.7309 3.7309 3.8159 3.8159 4.1146 4.1146 4.3670 4.3670 4.4102 4.4102 4.4836 4.4836 4.7990 4.7990 4.8434 4.8434 8.7219 8.7219 8.8522 8.8522 9.0716 9.0716 9.2142 9.2142 9.2186 9.2186 9.8128 9.8128 9.8562 9.8562 10.1638 10.1638 10.1644 10.1644 10.2839 10.2839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3591 ( 14117 PWs) bands (ev): -28.4384 -28.4384 -28.4208 -28.4208 -28.4208 -28.4208 -28.4067 -28.4067 -28.3767 -28.3767 -28.3767 -28.3767 -28.3766 -28.3766 -11.3554 -11.3554 -11.2970 -11.2970 -11.2802 -11.2791 -11.2791 -11.2741 -11.2562 -11.2562 -11.2173 -11.2136 -11.1308 -11.1308 -10.4446 -10.4446 -10.3436 -10.3436 -10.2436 -10.2281 -10.2081 -10.2081 -10.1781 -10.1622 -10.1622 -10.1614 -10.0966 -10.0966 -10.0701 -10.0626 -10.0626 -10.0565 -10.0258 -10.0217 -10.0217 -9.9997 -9.9997 -9.9987 -9.9785 -9.9785 -9.9447 -9.9307 -9.2849 -9.2849 -9.2324 -9.2324 1.3822 1.3822 1.4191 1.4191 1.5810 1.5881 1.6317 1.6317 1.8537 1.8592 2.3133 2.3133 2.4885 2.4885 3.1641 3.1641 3.2053 3.2122 3.5578 3.5578 3.7237 3.7237 3.8017 3.8062 4.1620 4.1620 4.3014 4.3014 4.3338 4.3444 4.4162 4.4162 4.6647 4.6647 4.6986 4.7032 8.9296 8.9296 9.1383 9.1383 9.1383 9.1464 9.3258 9.3258 9.5271 9.5271 9.6109 9.6109 9.6193 9.6285 9.7469 9.7469 9.7496 9.7594 9.7867 9.7867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7182 ( 14039 PWs) bands (ev): -28.4310 -28.4310 -28.4152 -28.4152 -28.4152 -28.4152 -28.4015 -28.4015 -28.3729 -28.3729 -28.3713 -28.3713 -28.3713 -28.3713 -11.3543 -11.3543 -11.3057 -11.3057 -11.3022 -11.2943 -11.2829 -11.2829 -11.2573 -11.2573 -11.2380 -11.2332 -11.1907 -11.1907 -10.4265 -10.4265 -10.3213 -10.3213 -10.2582 -10.2314 -10.2292 -10.2292 -10.2129 -10.2129 -10.1699 -10.1434 -10.1272 -10.1272 -10.1105 -10.1103 -10.1103 -10.0937 -10.0827 -10.0742 -10.0742 -10.0329 -10.0310 -10.0310 -10.0193 -10.0193 -9.9650 -9.9494 -9.2856 -9.2856 -9.2421 -9.2421 1.2997 1.2997 1.5335 1.5335 1.8219 1.8219 1.8624 1.8738 1.8814 1.8814 2.0824 2.0918 2.5535 2.5535 3.3239 3.3239 3.3446 3.3536 3.7292 3.7292 3.7785 3.7836 3.7891 3.7891 4.1196 4.1196 4.1355 4.1355 4.1482 4.1651 4.2406 4.2406 4.3440 4.3440 4.3576 4.3651 8.8263 8.8263 8.8274 8.8387 9.0928 9.0928 9.2587 9.2587 9.2888 9.2888 9.3149 9.3200 9.8886 9.8904 9.9029 9.9029 10.2483 10.2483 10.4171 10.4432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 1.0772 ( 14033 PWs) bands (ev): -28.4250 -28.4250 -28.4108 -28.4108 -28.4108 -28.4108 -28.3974 -28.3974 -28.3700 -28.3700 -28.3670 -28.3670 -28.3670 -28.3670 -11.3587 -11.3587 -11.3203 -11.3167 -11.3163 -11.3163 -11.2852 -11.2852 -11.2683 -11.2683 -11.2566 -11.2545 -11.2491 -11.2491 -10.4026 -10.4026 -10.3120 -10.3120 -10.2711 -10.2650 -10.2650 -10.2588 -10.2500 -10.2500 -10.1816 -10.1816 -10.1739 -10.1557 -10.1385 -10.1227 -10.1199 -10.1199 -10.0662 -10.0662 -10.0513 -10.0389 -10.0389 -10.0290 -10.0284 -10.0284 -9.9924 -9.9791 -9.3112 -9.3112 -9.2626 -9.2626 1.1109 1.1109 1.2594 1.2594 1.8903 1.8903 1.9807 1.9807 2.1101 2.1198 2.2172 2.2262 3.0916 3.0916 3.5974 3.5974 3.6022 3.6065 3.7260 3.7260 3.7979 3.7997 3.7997 3.8062 3.9086 3.9086 3.9292 3.9414 3.9671 3.9672 4.0009 4.0037 4.0037 4.0045 4.1015 4.1015 8.8846 8.8846 8.8971 8.8971 8.9035 8.9195 9.1522 9.1522 9.1781 9.1910 9.2976 9.2976 9.8156 9.8163 9.8163 9.8179 10.0385 10.0385 10.0405 10.0460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 14105 PWs) bands (ev): -28.4387 -28.4387 -28.4269 -28.4269 -28.4240 -28.4240 -28.4081 -28.4081 -28.3804 -28.3804 -28.3786 -28.3786 -28.3770 -28.3770 -11.3694 -11.3690 -11.3038 -11.2963 -11.2935 -11.2874 -11.2606 -11.2555 -11.2370 -11.2322 -11.1897 -11.1891 -11.1330 -11.1329 -10.4556 -10.4555 -10.3590 -10.3585 -10.2430 -10.2418 -10.1886 -10.1796 -10.1737 -10.1728 -10.1299 -10.1224 -10.0776 -10.0737 -10.0540 -10.0511 -10.0402 -10.0359 -10.0099 -10.0050 -9.9961 -9.9955 -9.9611 -9.9599 -9.9544 -9.9532 -9.9361 -9.9342 -9.2810 -9.2807 -9.2389 -9.2387 1.0491 1.0541 1.2041 1.2166 1.4686 1.4814 1.7654 1.7706 2.1927 2.1943 2.5590 2.5726 2.6403 2.6650 2.7413 2.7535 3.2297 3.2346 3.3809 3.3842 3.7329 3.7371 3.9525 3.9533 4.0013 4.0054 4.3440 4.3466 4.4328 4.4364 4.5997 4.5998 4.7463 4.7498 4.8084 4.8112 8.7020 8.7025 8.8490 8.8493 9.0751 9.0770 9.2350 9.2378 9.2988 9.3050 9.5634 9.5758 9.7222 9.7226 9.9911 9.9912 10.0628 10.0645 10.1292 10.1294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3591 ( 14104 PWs) bands (ev): -28.4357 -28.4357 -28.4243 -28.4243 -28.4214 -28.4214 -28.4058 -28.4058 -28.3783 -28.3783 -28.3763 -28.3763 -28.3750 -28.3750 -11.3641 -11.3622 -11.3062 -11.2981 -11.2914 -11.2850 -11.2677 -11.2617 -11.2425 -11.2376 -11.2014 -11.1996 -11.1527 -11.1510 -10.4505 -10.4424 -10.3474 -10.3455 -10.2433 -10.2379 -10.1947 -10.1849 -10.1766 -10.1692 -10.1546 -10.1421 -10.1020 -10.0971 -10.0865 -10.0736 -10.0615 -10.0595 -10.0330 -10.0246 -10.0131 -10.0114 -9.9959 -9.9845 -9.9799 -9.9721 -9.9538 -9.9485 -9.2752 -9.2744 -9.2362 -9.2358 1.2034 1.2115 1.3284 1.3459 1.5550 1.5720 1.8284 1.8337 2.0981 2.1392 2.3068 2.3292 2.4856 2.5137 2.8606 2.8754 3.2715 3.2809 3.4492 3.4607 3.7582 3.7610 3.9840 3.9919 4.0220 4.0297 4.3097 4.3129 4.3565 4.3615 4.5067 4.5145 4.6369 4.6423 4.6748 4.6791 8.8877 8.8898 8.9957 9.0020 9.1132 9.1176 9.2129 9.2155 9.3225 9.3320 9.5035 9.5143 9.5950 9.6060 9.8162 9.8239 10.0021 10.0107 10.0373 10.0424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.7182 ( 14085 PWs) bands (ev): -28.4288 -28.4288 -28.4183 -28.4183 -28.4156 -28.4156 -28.4005 -28.4005 -28.3736 -28.3736 -28.3711 -28.3711 -28.3706 -28.3706 -11.3572 -11.3555 -11.3184 -11.3077 -11.2974 -11.2893 -11.2810 -11.2743 -11.2594 -11.2523 -11.2296 -11.2276 -11.2014 -11.1985 -10.4350 -10.4192 -10.3262 -10.3208 -10.2490 -10.2413 -10.2226 -10.2171 -10.2052 -10.2003 -10.1676 -10.1580 -10.1480 -10.1420 -10.1370 -10.1102 -10.1009 -10.0927 -10.0835 -10.0699 -10.0559 -10.0350 -10.0302 -10.0203 -10.0094 -10.0037 -9.9757 -9.9655 -9.2845 -9.2839 -9.2434 -9.2431 1.3431 1.3533 1.4818 1.5003 1.7019 1.7214 1.8268 1.8761 1.9641 1.9878 2.0922 2.0955 2.6434 2.6530 3.1374 3.1437 3.3895 3.3949 3.6049 3.6151 3.8043 3.8114 3.9922 4.0057 4.0233 4.0319 4.1578 4.1624 4.1838 4.1872 4.2672 4.2762 4.3470 4.3535 4.3603 4.3694 8.7172 8.7243 8.8456 8.8533 9.0102 9.0138 9.1592 9.1619 9.3315 9.3354 9.3742 9.3824 9.5461 9.5516 9.8947 9.9030 10.0584 10.0703 10.2900 10.2989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 1.0772 ( 14040 PWs) bands (ev): -28.4233 -28.4233 -28.4136 -28.4136 -28.4108 -28.4108 -28.3962 -28.3962 -28.3700 -28.3700 -28.3670 -28.3670 -28.3669 -28.3669 -11.3571 -11.3553 -11.3333 -11.3244 -11.3153 -11.3134 -11.2840 -11.2796 -11.2718 -11.2689 -11.2544 -11.2532 -11.2476 -11.2452 -10.4150 -10.4049 -10.3183 -10.3136 -10.2795 -10.2689 -10.2440 -10.2383 -10.2300 -10.2281 -10.1969 -10.1899 -10.1714 -10.1603 -10.1468 -10.1397 -10.1160 -10.0996 -10.0813 -10.0664 -10.0566 -10.0458 -10.0397 -10.0313 -10.0180 -10.0145 -9.9970 -9.9891 -9.3118 -9.3115 -9.2631 -9.2629 1.1210 1.1228 1.2462 1.2485 1.8923 1.9012 1.9655 1.9801 2.1315 2.1426 2.2100 2.2167 3.0886 3.0916 3.4915 3.4956 3.5831 3.5881 3.7031 3.7125 3.7902 3.7939 3.8245 3.8282 3.9153 3.9200 3.9728 3.9758 4.0062 4.0103 4.0200 4.0275 4.0530 4.0584 4.1031 4.1071 8.6327 8.6357 8.7953 8.8028 8.9725 8.9786 9.1178 9.1241 9.2512 9.2619 9.3917 9.3975 9.5092 9.5137 9.6759 9.6847 9.8193 9.8284 10.2505 10.2590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 14094 PWs) bands (ev): -28.4364 -28.4364 -28.4289 -28.4289 -28.4251 -28.4251 -28.4076 -28.4076 -28.3807 -28.3807 -28.3783 -28.3783 -28.3766 -28.3766 -11.3752 -11.3695 -11.3158 -11.2977 -11.2938 -11.2831 -11.2696 -11.2553 -11.2249 -11.1869 -11.1785 -11.1745 -11.1636 -11.1603 -10.4638 -10.4505 -10.3633 -10.3569 -10.2636 -10.2152 -10.2147 -10.1862 -10.1588 -10.1260 -10.1101 -10.1031 -10.0836 -10.0822 -10.0692 -10.0511 -10.0421 -10.0333 -10.0293 -10.0198 -10.0109 -10.0076 -9.9533 -9.9504 -9.9485 -9.9480 -9.9463 -9.9415 -9.2724 -9.2717 -9.2424 -9.2418 0.9512 0.9592 1.2301 1.2935 1.3846 1.4385 1.8355 1.8777 2.3403 2.3894 2.4983 2.5994 2.6315 2.7446 2.8231 2.8485 2.9400 2.9645 3.4167 3.4182 3.5977 3.6041 3.8501 3.8531 4.3072 4.3145 4.3184 4.3226 4.4061 4.4116 4.6372 4.6491 4.7073 4.7112 4.7710 4.7727 8.7572 8.7586 8.7593 8.7605 8.8829 8.8869 9.4159 9.4161 9.4673 9.4925 9.5439 9.5670 9.8338 9.8490 9.8716 9.8717 9.9563 9.9608 10.0188 10.0234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3591 ( 14061 PWs) bands (ev): -28.4336 -28.4336 -28.4262 -28.4262 -28.4223 -28.4223 -28.4053 -28.4053 -28.3786 -28.3786 -28.3760 -28.3760 -28.3747 -28.3747 -11.3690 -11.3625 -11.3169 -11.2937 -11.2928 -11.2828 -11.2717 -11.2628 -11.2369 -11.2003 -11.1972 -11.1879 -11.1737 -11.1724 -10.4542 -10.4404 -10.3477 -10.3453 -10.2605 -10.2108 -10.2089 -10.1923 -10.1699 -10.1613 -10.1416 -10.1236 -10.1117 -10.1026 -10.0949 -10.0684 -10.0586 -10.0551 -10.0401 -10.0264 -10.0254 -10.0250 -9.9923 -9.9808 -9.9689 -9.9640 -9.9621 -9.9591 -9.2703 -9.2695 -9.2379 -9.2376 1.1270 1.1384 1.3365 1.3949 1.5076 1.5466 1.8788 1.9187 2.1880 2.2664 2.2961 2.3207 2.4817 2.4832 2.9469 2.9975 3.0316 3.0903 3.5061 3.5108 3.6557 3.6645 3.9107 3.9133 4.2504 4.2599 4.2959 4.3025 4.3397 4.3446 4.5286 4.5339 4.6215 4.6269 4.6510 4.6529 8.9079 8.9107 8.9232 8.9266 8.9320 8.9332 9.3637 9.3658 9.4045 9.4048 9.4287 9.4340 9.5575 9.5626 9.7643 9.7804 9.9521 9.9618 10.0725 10.0849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.7182 ( 14067 PWs) bands (ev): -28.4272 -28.4272 -28.4201 -28.4201 -28.4160 -28.4160 -28.4000 -28.4000 -28.3739 -28.3739 -28.3710 -28.3710 -28.3703 -28.3703 -11.3605 -11.3538 -11.3253 -11.3009 -11.2946 -11.2945 -11.2791 -11.2722 -11.2636 -11.2398 -11.2300 -11.2225 -11.2064 -11.2063 -10.4368 -10.4180 -10.3244 -10.3238 -10.2543 -10.2272 -10.2249 -10.2050 -10.1951 -10.1943 -10.1811 -10.1689 -10.1622 -10.1583 -10.1350 -10.1008 -10.1008 -10.0894 -10.0828 -10.0657 -10.0517 -10.0455 -10.0225 -10.0151 -9.9972 -9.9949 -9.9907 -9.9757 -9.2838 -9.2830 -9.2440 -9.2437 1.3850 1.3878 1.4724 1.4726 1.6214 1.6552 1.8536 1.9132 1.9627 2.0037 2.1017 2.1059 2.6753 2.6983 3.1468 3.1849 3.2200 3.2657 3.6922 3.7001 3.7861 3.7958 3.9443 3.9478 4.1113 4.1116 4.1734 4.1761 4.1945 4.1959 4.2583 4.2628 4.3508 4.3510 4.3686 4.3690 8.7031 8.7056 8.8748 8.8846 8.9443 8.9504 9.1648 9.1699 9.2052 9.2114 9.2426 9.2467 9.6537 9.6552 9.9146 9.9147 9.9610 9.9665 10.4398 10.4444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 1.0772 ( 14052 PWs) bands (ev): -28.4221 -28.4221 -28.4152 -28.4152 -28.4109 -28.4109 -28.3957 -28.3957 -28.3701 -28.3701 -28.3669 -28.3669 -28.3669 -28.3669 -11.3545 -11.3545 -11.3355 -11.3320 -11.3165 -11.3100 -11.2825 -11.2804 -11.2723 -11.2696 -11.2527 -11.2525 -11.2455 -11.2451 -10.4224 -10.4027 -10.3190 -10.3170 -10.2901 -10.2599 -10.2412 -10.2251 -10.2147 -10.2106 -10.1982 -10.1862 -10.1856 -10.1741 -10.1510 -10.1491 -10.1155 -10.0868 -10.0799 -10.0739 -10.0612 -10.0524 -10.0381 -10.0220 -10.0169 -10.0063 -10.0046 -9.9955 -9.3122 -9.3115 -9.2635 -9.2627 1.1264 1.1289 1.2404 1.2431 1.8873 1.9125 1.9479 1.9894 2.1397 2.1572 2.1968 2.2179 3.0977 3.1090 3.4731 3.4804 3.5073 3.5203 3.7006 3.7014 3.8009 3.8061 3.8123 3.8177 3.9438 3.9485 4.0078 4.0142 4.0222 4.0302 4.0460 4.0495 4.0626 4.0658 4.0918 4.0968 8.5969 8.6138 8.7018 8.7135 8.8128 8.8161 9.2685 9.2717 9.3200 9.3248 9.3728 9.3781 9.4462 9.4599 9.6153 9.6250 9.7582 9.7618 10.3061 10.3084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.6040 ev ! total energy = -566.31397608 Ry Harris-Foulkes estimate = -566.31397608 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -112.56916724 Ry hartree contribution = 84.24078636 Ry xc contribution = -154.88912129 Ry ewald contribution = -383.09647391 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Sr7xH6Brx2.save init_run : 8.98s CPU 4.98s WALL ( 1 calls) electrons : 149.44s CPU 97.07s WALL ( 1 calls) Called by init_run: wfcinit : 7.14s CPU 3.91s WALL ( 1 calls) potinit : 0.36s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 117.39s CPU 79.89s WALL ( 9 calls) sum_band : 27.15s CPU 14.38s WALL ( 9 calls) v_of_rho : 0.27s CPU 0.14s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.24s CPU 0.13s WALL ( 10 calls) newd : 4.68s CPU 2.70s WALL ( 10 calls) mix_rho : 0.18s CPU 0.10s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.27s WALL ( 228 calls) cegterg : 110.88s CPU 76.51s WALL ( 108 calls) Called by sum_band: sum_band:bec : 3.16s CPU 1.60s WALL ( 108 calls) addusdens : 1.60s CPU 1.06s WALL ( 9 calls) Called by *egterg: h_psi : 79.77s CPU 47.96s WALL ( 607 calls) s_psi : 6.10s CPU 4.32s WALL ( 607 calls) g_psi : 0.16s CPU 0.11s WALL ( 487 calls) cdiaghg : 16.59s CPU 16.08s WALL ( 595 calls) cegterg:over : 3.61s CPU 3.64s WALL ( 487 calls) cegterg:upda : 4.70s CPU 3.68s WALL ( 487 calls) cegterg:last : 1.04s CPU 1.03s WALL ( 108 calls) cdiaghg:chol : 1.04s CPU 0.98s WALL ( 595 calls) cdiaghg:inve : 0.63s CPU 0.70s WALL ( 595 calls) cdiaghg:para : 1.31s CPU 1.29s WALL ( 1190 calls) Called by h_psi: h_psi:vloc : 65.94s CPU 38.51s WALL ( 607 calls) h_psi:vnl : 13.41s CPU 9.21s WALL ( 607 calls) add_vuspsi : 7.10s CPU 4.84s WALL ( 607 calls) General routines calbec : 9.74s CPU 6.13s WALL ( 715 calls) fft : 0.56s CPU 0.27s WALL ( 294 calls) ffts : 0.08s CPU 0.05s WALL ( 76 calls) fftw : 78.10s CPU 44.23s WALL ( 171176 calls) interpolate : 0.23s CPU 0.11s WALL ( 76 calls) Parallel routines fft_scatter : 29.02s CPU 17.65s WALL ( 171546 calls) PWSCF : 2m43.00s CPU 1m48.01s WALL This run was terminated on: 18:35:39 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=