Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:38:18 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 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 179 125 35 4574 2670 405 Max 181 126 37 4575 2679 406 Sum 6457 4507 1285 164691 96291 14597 bravais-lattice index = 14 lattice parameter (alat) = 18.8606 a.u. unit-cell volume = 2286.9472 (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 = 46.0000 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)= 18.860599 celldm(2)= 1.000000 celldm(3)= 0.393604 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 0.393604 ) 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 2.540627 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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. # 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 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Sr 10.00 87.62000 Sr( 1.00) H 1.00 1.00790 H( 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 0.3629467), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.7258935), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 1.0888402), wk = 0.0317460 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0952381 k( 6) = ( 0.0000000 0.3849002 0.3629467), wk = 0.1904762 k( 7) = ( 0.0000000 0.3849002 0.7258935), wk = 0.1904762 k( 8) = ( 0.0000000 0.3849002 1.0888402), wk = 0.1904762 k( 9) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0317460 k( 10) = ( 0.3333333 0.5773503 0.3629467), wk = 0.0634921 k( 11) = ( 0.3333333 0.5773503 0.7258935), wk = 0.0634921 k( 12) = ( 0.3333333 0.5773503 1.0888402), 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: 164691 G-vectors FFT dimensions: ( 100, 100, 40) Smooth grid: 96291 G-vectors FFT dimensions: ( 81, 81, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.19 Mb ( 674, 116) NL pseudopotentials 1.70 Mb ( 337, 330) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.03 Mb ( 4575) G-vector shells 0.02 Mb ( 2063) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.77 Mb ( 674, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 1.17 Mb ( 330, 2, 116) Arrays for rho mixing 2.44 Mb ( 20000, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 95.94668, renormalised to 96.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 4.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.1 total cpu time spent up to now is 19.1 secs total energy = -575.70936224 Ry Harris-Foulkes estimate = -576.23640638 Ry estimated scf accuracy < 1.05810803 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 4.1 total cpu time spent up to now is 27.9 secs total energy = -575.89951219 Ry Harris-Foulkes estimate = -575.92324931 Ry estimated scf accuracy < 0.04416178 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.60E-05, avg # of iterations = 8.5 total cpu time spent up to now is 41.8 secs total energy = -575.91306059 Ry Harris-Foulkes estimate = -575.91926318 Ry estimated scf accuracy < 0.01253663 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 1.31E-05, avg # of iterations = 7.9 total cpu time spent up to now is 54.2 secs total energy = -575.91674287 Ry Harris-Foulkes estimate = -575.91697791 Ry estimated scf accuracy < 0.00143485 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-06, avg # of iterations = 7.1 total cpu time spent up to now is 65.3 secs total energy = -575.91705890 Ry Harris-Foulkes estimate = -575.91706633 Ry estimated scf accuracy < 0.00008918 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.29E-08, avg # of iterations = 3.0 total cpu time spent up to now is 73.9 secs total energy = -575.91708838 Ry Harris-Foulkes estimate = -575.91708594 Ry estimated scf accuracy < 0.00000579 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-09, avg # of iterations = 2.8 total cpu time spent up to now is 82.3 secs total energy = -575.91709000 Ry Harris-Foulkes estimate = -575.91709016 Ry estimated scf accuracy < 0.00000048 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-10, avg # of iterations = 3.0 total cpu time spent up to now is 91.3 secs total energy = -575.91709015 Ry Harris-Foulkes estimate = -575.91709018 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 2.2 total cpu time spent up to now is 99.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11987 PWs) bands (ev): -28.6165 -28.6165 -28.5044 -28.5044 -28.4988 -28.4988 -28.4988 -28.4988 -28.2375 -28.2375 -28.2330 -28.2330 -28.2330 -28.2330 -11.4583 -11.4583 -11.4542 -11.4542 -11.3459 -11.3459 -11.3053 -11.3053 -11.1600 -11.1600 -11.0789 -11.0789 -11.0127 -11.0127 -10.5854 -10.5854 -10.3775 -10.3775 -10.3125 -10.3125 -10.2626 -10.2626 -10.1955 -10.1955 -10.1906 -10.1906 -10.1460 -10.1460 -10.1173 -10.1173 -10.1073 -10.1073 -9.9657 -9.9657 -9.8808 -9.8808 -9.8426 -9.8426 -9.8398 -9.8398 -9.8313 -9.8313 -9.5150 -9.5150 -9.1874 -9.1874 1.1860 1.1860 1.2197 1.2197 1.2548 1.2548 1.5102 1.5102 1.5518 1.5518 1.9490 1.9490 2.4028 2.4028 3.0787 3.0787 3.0877 3.0877 3.2607 3.2607 3.5335 3.5335 3.5545 3.5545 4.2721 4.2721 4.2884 4.2884 4.3060 4.3060 4.4057 4.4057 4.5911 4.5911 4.6079 4.6079 8.4936 8.4936 8.8180 8.8180 9.0915 9.0915 9.0940 9.0940 9.0943 9.0943 9.7092 9.7092 9.7251 9.7251 10.2227 10.2227 10.2262 10.2262 10.2308 10.2308 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 0.3629 ( 12034 PWs) bands (ev): -28.6137 -28.6137 -28.5014 -28.5014 -28.4959 -28.4959 -28.4959 -28.4959 -28.2346 -28.2346 -28.2300 -28.2300 -28.2300 -28.2300 -11.4678 -11.4678 -11.4437 -11.4437 -11.3566 -11.3526 -11.3167 -11.3167 -11.1536 -11.1536 -11.0902 -11.0832 -11.0331 -11.0331 -10.5811 -10.5811 -10.3839 -10.3689 -10.3306 -10.3306 -10.2606 -10.2606 -10.2051 -10.2051 -10.1949 -10.1872 -10.1772 -10.1772 -10.1444 -10.1352 -10.1320 -10.1320 -9.9591 -9.9591 -9.9059 -9.8935 -9.8916 -9.8916 -9.8634 -9.8634 -9.8601 -9.8573 -9.5122 -9.5122 -9.1838 -9.1838 1.2559 1.2559 1.2904 1.2904 1.2985 1.3148 1.6048 1.6048 1.6415 1.6567 1.8348 1.8348 2.2524 2.2524 3.1204 3.1204 3.1264 3.1333 3.3852 3.3852 3.5550 3.5550 3.5723 3.5738 4.2027 4.2027 4.2316 4.2385 4.2481 4.2481 4.3950 4.3950 4.5016 4.5016 4.5094 4.5149 8.7435 8.7435 9.0506 9.0541 9.0541 9.0598 9.2149 9.2149 9.4841 9.4841 9.6051 9.6051 9.6079 9.6150 9.7732 9.7747 9.7747 9.7751 9.8405 9.8405 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 0.7259 ( 12100 PWs) bands (ev): -28.6072 -28.6072 -28.4944 -28.4944 -28.4894 -28.4894 -28.4894 -28.4894 -28.2282 -28.2282 -28.2234 -28.2234 -28.2234 -28.2234 -11.4870 -11.4870 -11.4337 -11.4337 -11.3805 -11.3753 -11.3510 -11.3510 -11.1490 -11.1490 -11.1139 -11.1050 -11.0832 -11.0832 -10.5645 -10.5645 -10.3874 -10.3781 -10.3781 -10.3670 -10.2802 -10.2802 -10.2505 -10.2505 -10.2294 -10.2141 -10.1931 -10.1931 -10.1585 -10.1585 -10.1428 -10.1295 -9.9867 -9.9867 -9.9729 -9.9620 -9.9370 -9.9370 -9.9024 -9.9024 -9.8713 -9.8706 -9.5378 -9.5378 -9.2001 -9.2001 1.1031 1.1031 1.4322 1.4322 1.4739 1.4974 1.5590 1.5590 1.8005 1.8005 1.8397 1.8634 2.3894 2.3894 3.2498 3.2498 3.2554 3.2632 3.6259 3.6259 3.6297 3.6297 3.6323 3.6375 4.0244 4.0244 4.0456 4.0526 4.0657 4.0657 4.2667 4.2742 4.2742 4.2763 4.2839 4.2839 8.7078 8.7094 8.7094 8.7207 9.1753 9.1753 9.2160 9.2160 9.2355 9.2355 9.2547 9.2558 9.8926 9.8941 9.9151 9.9151 10.1461 10.1461 10.3110 10.3422 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 1.0888 ( 12046 PWs) bands (ev): -28.6020 -28.6020 -28.4889 -28.4889 -28.4842 -28.4842 -28.4842 -28.4842 -28.2230 -28.2230 -28.2180 -28.2180 -28.2180 -28.2180 -11.5054 -11.5054 -11.4323 -11.4323 -11.4018 -11.3995 -11.3910 -11.3910 -11.1550 -11.1550 -11.1349 -11.1310 -11.1284 -11.1284 -10.5391 -10.5391 -10.4125 -10.4125 -10.3887 -10.3797 -10.3428 -10.3428 -10.2539 -10.2456 -10.2374 -10.2374 -10.2069 -10.2069 -10.1545 -10.1545 -10.1183 -10.1092 -10.0281 -10.0281 -10.0202 -10.0169 -9.9267 -9.9267 -9.9064 -9.9064 -9.8790 -9.8783 -9.5852 -9.5852 -9.2365 -9.2365 0.8981 0.8981 1.2861 1.2861 1.5448 1.5448 1.6045 1.6159 1.9302 1.9302 1.9883 2.0002 2.9762 2.9762 3.4571 3.4571 3.4623 3.4677 3.6319 3.6319 3.6945 3.6945 3.7094 3.7163 3.8427 3.8427 3.8540 3.8578 3.8699 3.8699 4.0004 4.0066 4.0222 4.0222 4.0804 4.0804 8.7274 8.7274 8.7333 8.7510 8.9280 8.9280 9.0154 9.0154 9.0385 9.0516 9.2477 9.2477 9.7373 9.7380 9.7558 9.7558 9.8420 9.8477 9.8595 9.8595 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 ( 12015 PWs) bands (ev): -28.6164 -28.6164 -28.5054 -28.5054 -28.4990 -28.4990 -28.4978 -28.4978 -28.2379 -28.2379 -28.2329 -28.2329 -28.2326 -28.2326 -11.4851 -11.4850 -11.4298 -11.4298 -11.3405 -11.3398 -11.3074 -11.3069 -11.1534 -11.1529 -11.0744 -11.0734 -11.0253 -11.0247 -10.5908 -10.5908 -10.3771 -10.3757 -10.3042 -10.3031 -10.2511 -10.2488 -10.2168 -10.2158 -10.1759 -10.1723 -10.1486 -10.1453 -10.1268 -10.1221 -10.1106 -10.1078 -9.9576 -9.9574 -9.9037 -9.9027 -9.8477 -9.8466 -9.8381 -9.8380 -9.8322 -9.8309 -9.5040 -9.5040 -9.1845 -9.1845 0.9657 0.9667 1.1128 1.1155 1.3415 1.3437 1.6059 1.6063 1.9372 1.9393 1.9859 1.9861 2.4015 2.4024 2.5566 2.5602 3.1303 3.1332 3.2509 3.2526 3.6257 3.6309 3.8511 3.8536 4.0134 4.0141 4.2427 4.2470 4.3273 4.3328 4.5074 4.5087 4.5774 4.5797 4.5990 4.5993 8.5083 8.5084 8.8363 8.8371 8.9010 8.9012 9.1925 9.1948 9.2908 9.2917 9.5136 9.5197 9.6242 9.6252 10.0956 10.0958 10.1230 10.1230 10.2319 10.2326 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 0.3629 ( 12039 PWs) bands (ev): -28.6136 -28.6136 -28.5023 -28.5023 -28.4961 -28.4960 -28.4949 -28.4949 -28.2349 -28.2349 -28.2299 -28.2299 -28.2298 -28.2298 -11.4847 -11.4822 -11.4336 -11.4263 -11.3501 -11.3465 -11.3213 -11.3169 -11.1501 -11.1483 -11.0849 -11.0803 -11.0444 -11.0413 -10.5895 -10.5815 -10.3767 -10.3718 -10.3206 -10.3164 -10.2511 -10.2489 -10.2243 -10.2181 -10.1978 -10.1894 -10.1759 -10.1624 -10.1588 -10.1504 -10.1353 -10.1265 -9.9556 -9.9502 -9.9093 -9.9053 -9.8924 -9.8862 -9.8721 -9.8659 -9.8588 -9.8560 -9.5072 -9.5060 -9.1826 -9.1825 1.0996 1.1058 1.2170 1.2265 1.3875 1.4029 1.6646 1.6797 1.7244 1.7530 1.9709 1.9809 2.2604 2.2749 2.7123 2.7215 3.1622 3.1665 3.3300 3.3337 3.6633 3.6694 3.8649 3.8679 4.0194 4.0215 4.1867 4.1908 4.2727 4.2802 4.4543 4.4605 4.4855 4.4889 4.5170 4.5192 8.7213 8.7238 8.9552 8.9598 9.0132 9.0172 9.1576 9.1615 9.3433 9.3527 9.4946 9.4993 9.6517 9.6580 9.8024 9.8075 9.9729 9.9809 10.0789 10.0831 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 0.7259 ( 12064 PWs) bands (ev): -28.6072 -28.6072 -28.4955 -28.4955 -28.4895 -28.4895 -28.4884 -28.4884 -28.2283 -28.2283 -28.2233 -28.2233 -28.2232 -28.2232 -11.4923 -11.4892 -11.4378 -11.4271 -11.3733 -11.3695 -11.3564 -11.3508 -11.1496 -11.1477 -11.1097 -11.1038 -11.0894 -11.0861 -10.5753 -10.5606 -10.3822 -10.3791 -10.3715 -10.3526 -10.2754 -10.2712 -10.2549 -10.2478 -10.2386 -10.2120 -10.2048 -10.1950 -10.1768 -10.1664 -10.1401 -10.1318 -9.9820 -9.9754 -9.9729 -9.9636 -9.9361 -9.9318 -9.9005 -9.8981 -9.8791 -9.8750 -9.5372 -9.5362 -9.2007 -9.2005 1.1438 1.1466 1.3739 1.3756 1.4423 1.4540 1.6177 1.6266 1.7871 1.7881 1.8409 1.8554 2.4596 2.4660 3.0162 3.0216 3.2644 3.2673 3.5164 3.5194 3.7333 3.7376 3.8712 3.8735 3.9694 3.9713 4.0247 4.0325 4.0802 4.0868 4.2442 4.2533 4.2740 4.2835 4.3163 4.3211 8.6386 8.6486 8.7976 8.8077 8.9606 8.9645 9.1379 9.1438 9.2681 9.2721 9.3669 9.3713 9.5190 9.5253 9.8654 9.8728 10.0098 10.0229 10.3590 10.3652 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 1.0888 ( 12058 PWs) bands (ev): -28.6020 -28.6020 -28.4900 -28.4900 -28.4842 -28.4842 -28.4831 -28.4831 -28.2230 -28.2230 -28.2180 -28.2180 -28.2180 -28.2180 -11.5053 -11.5040 -11.4436 -11.4380 -11.3973 -11.3949 -11.3876 -11.3867 -11.1609 -11.1597 -11.1325 -11.1301 -11.1261 -11.1251 -10.5482 -10.5388 -10.4181 -10.4158 -10.3890 -10.3703 -10.3229 -10.3173 -10.2728 -10.2660 -10.2382 -10.2348 -10.2005 -10.1909 -10.1715 -10.1617 -10.1050 -10.1002 -10.0351 -10.0301 -10.0242 -10.0198 -9.9320 -9.9313 -9.9084 -9.9060 -9.8767 -9.8754 -9.5847 -9.5842 -9.2364 -9.2362 0.9021 0.9025 1.2755 1.2767 1.5527 1.5538 1.6132 1.6239 1.9301 1.9311 1.9878 1.9987 2.9711 2.9730 3.3855 3.3913 3.4624 3.4681 3.6075 3.6153 3.6877 3.6930 3.7536 3.7557 3.8483 3.8547 3.8794 3.8872 3.9039 3.9130 3.9971 4.0044 4.0219 4.0275 4.0726 4.0814 8.5526 8.5566 8.7355 8.7388 8.8840 8.8951 8.9897 8.9969 9.1854 9.1912 9.3297 9.3332 9.4295 9.4389 9.5701 9.5776 9.7731 9.7796 10.1483 10.1530 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 ( 12030 PWs) bands (ev): -28.6164 -28.6164 -28.5057 -28.5057 -28.4991 -28.4991 -28.4973 -28.4973 -28.2380 -28.2380 -28.2328 -28.2328 -28.2326 -28.2326 -11.5001 -11.4659 -11.4635 -11.3989 -11.3486 -11.3275 -11.3148 -11.3037 -11.1557 -11.1413 -11.0753 -11.0663 -11.0361 -11.0297 -10.6006 -10.5852 -10.3989 -10.3451 -10.3141 -10.2733 -10.2632 -10.2554 -10.2310 -10.1966 -10.1893 -10.1673 -10.1422 -10.1399 -10.1265 -10.1215 -10.1181 -10.1060 -9.9672 -9.9482 -9.9179 -9.9143 -9.8507 -9.8426 -9.8398 -9.8379 -9.8297 -9.8288 -9.4998 -9.4992 -9.1831 -9.1828 0.8867 0.8976 1.1024 1.1362 1.3438 1.3659 1.6160 1.6294 1.9466 1.9515 2.1862 2.2054 2.3991 2.4086 2.5351 2.5476 2.7662 2.7865 3.4235 3.4431 3.5975 3.6184 3.8349 3.8364 4.1900 4.1947 4.1975 4.2041 4.2047 4.2244 4.5479 4.5480 4.5510 4.5531 4.6097 4.6138 8.6125 8.6157 8.6527 8.6551 8.7712 8.7750 9.4082 9.4104 9.4218 9.4299 9.4501 9.4591 9.8205 9.8237 9.8263 9.8298 10.1130 10.1171 10.2161 10.2234 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 0.3629 ( 12018 PWs) bands (ev): -28.6135 -28.6135 -28.5027 -28.5027 -28.4962 -28.4962 -28.4944 -28.4944 -28.2351 -28.2351 -28.2299 -28.2299 -28.2297 -28.2297 -11.4967 -11.4709 -11.4547 -11.4033 -11.3548 -11.3360 -11.3267 -11.3166 -11.1517 -11.1408 -11.0841 -11.0758 -11.0522 -11.0459 -10.5948 -10.5799 -10.3926 -10.3438 -10.3271 -10.2936 -10.2576 -10.2552 -10.2424 -10.2070 -10.2024 -10.1852 -10.1800 -10.1693 -10.1590 -10.1420 -10.1346 -10.1295 -9.9552 -9.9495 -9.9147 -9.9092 -9.8882 -9.8820 -9.8819 -9.8654 -9.8560 -9.8558 -9.5042 -9.5039 -9.1819 -9.1818 1.0435 1.0592 1.1955 1.2344 1.4117 1.4283 1.6710 1.6829 1.7441 1.7659 2.0728 2.0758 2.2658 2.2754 2.7326 2.7409 2.8720 2.8886 3.5019 3.5192 3.6423 3.6599 3.8541 3.8559 4.1418 4.1488 4.1591 4.1678 4.1890 4.1916 4.4498 4.4545 4.4979 4.4997 4.5301 4.5319 8.7710 8.7731 8.8360 8.8367 8.8735 8.8776 9.3273 9.3295 9.4085 9.4104 9.4791 9.4840 9.5624 9.5636 9.7805 9.7841 9.9205 9.9259 10.0822 10.0894 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 0.7259 ( 12060 PWs) bands (ev): -28.6071 -28.6071 -28.4959 -28.4959 -28.4895 -28.4895 -28.4879 -28.4879 -28.2284 -28.2284 -28.2233 -28.2233 -28.2232 -28.2232 -11.4974 -11.4861 -11.4445 -11.4194 -11.3728 -11.3620 -11.3610 -11.3516 -11.1502 -11.1465 -11.1078 -11.1016 -11.0937 -11.0880 -10.5786 -10.5605 -10.3872 -10.3750 -10.3672 -10.3387 -10.2714 -10.2666 -10.2621 -10.2501 -10.2357 -10.2209 -10.2196 -10.1877 -10.1721 -10.1709 -10.1540 -10.1244 -9.9775 -9.9760 -9.9671 -9.9667 -9.9350 -9.9313 -9.8971 -9.8950 -9.8851 -9.8777 -9.5369 -9.5354 -9.2009 -9.2008 1.1714 1.1718 1.3674 1.3727 1.3945 1.4117 1.6412 1.6586 1.7891 1.8096 1.8217 1.8390 2.4975 2.5070 3.0179 3.0221 3.0918 3.1013 3.6573 3.6698 3.7217 3.7309 3.8551 3.8576 4.0099 4.0105 4.0231 4.0314 4.0706 4.0730 4.2307 4.2314 4.2924 4.2969 4.3212 4.3243 8.7478 8.7626 8.7644 8.7698 8.8289 8.8383 9.1230 9.1252 9.1925 9.1966 9.2665 9.2778 9.6050 9.6149 9.8697 9.8719 9.9256 9.9339 10.4999 10.5082 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 1.0888 ( 12057 PWs) bands (ev): -28.6020 -28.6020 -28.4905 -28.4905 -28.4842 -28.4842 -28.4827 -28.4827 -28.2230 -28.2230 -28.2180 -28.2180 -28.2180 -28.2180 -11.5057 -11.5027 -11.4479 -11.4408 -11.3969 -11.3911 -11.3865 -11.3849 -11.1634 -11.1623 -11.1303 -11.1275 -11.1272 -11.1244 -10.5559 -10.5336 -10.4186 -10.4168 -10.4070 -10.3227 -10.3222 -10.3126 -10.3042 -10.2580 -10.2413 -10.2318 -10.2154 -10.1716 -10.1715 -10.1637 -10.1168 -10.0913 -10.0352 -10.0272 -10.0266 -10.0254 -9.9366 -9.9314 -9.9083 -9.9065 -9.8785 -9.8717 -9.5848 -9.5835 -9.2364 -9.2359 0.9043 0.9044 1.2708 1.2738 1.5474 1.5681 1.6108 1.6316 1.9274 1.9347 1.9853 1.9993 2.9738 2.9762 3.3943 3.4028 3.4037 3.4051 3.5968 3.6011 3.7149 3.7173 3.7500 3.7600 3.8621 3.8646 3.8976 3.9090 3.9146 3.9263 4.0001 4.0241 4.0301 4.0459 4.0468 4.0574 8.5167 8.5368 8.6553 8.6736 8.7821 8.7840 9.2053 9.2066 9.2170 9.2352 9.2395 9.2486 9.4011 9.4030 9.5019 9.5172 9.7183 9.7205 10.2839 10.2879 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 5.6380 ev ! total energy = -575.91709018 Ry Harris-Foulkes estimate = -575.91709018 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -119.07553610 Ry hartree contribution = 87.93253731 Ry xc contribution = -159.22287025 Ry ewald contribution = -385.55122114 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Sr7xH6Clx2.save init_run : 8.62s CPU 4.67s WALL ( 1 calls) electrons : 140.20s CPU 92.54s WALL ( 1 calls) Called by init_run: wfcinit : 6.69s CPU 3.55s WALL ( 1 calls) potinit : 0.36s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 109.49s CPU 76.11s WALL ( 9 calls) sum_band : 24.02s CPU 12.91s WALL ( 9 calls) v_of_rho : 0.38s CPU 0.19s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.36s CPU 0.18s WALL ( 10 calls) newd : 6.36s CPU 3.35s WALL ( 10 calls) mix_rho : 0.27s CPU 0.15s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.26s WALL ( 228 calls) cegterg : 102.61s CPU 72.53s WALL ( 108 calls) Called by sum_band: sum_band:bec : 3.99s CPU 2.00s WALL ( 108 calls) addusdens : 2.35s CPU 1.51s WALL ( 9 calls) Called by *egterg: h_psi : 68.62s CPU 41.90s WALL ( 679 calls) s_psi : 6.83s CPU 4.57s WALL ( 679 calls) g_psi : 0.16s CPU 0.09s WALL ( 559 calls) cdiaghg : 19.27s CPU 18.59s WALL ( 667 calls) cegterg:over : 3.28s CPU 3.22s WALL ( 559 calls) cegterg:upda : 4.39s CPU 3.44s WALL ( 559 calls) cegterg:last : 0.90s CPU 0.88s WALL ( 108 calls) cdiaghg:chol : 1.12s CPU 1.13s WALL ( 667 calls) cdiaghg:inve : 0.82s CPU 0.81s WALL ( 667 calls) cdiaghg:para : 1.56s CPU 1.54s WALL ( 1334 calls) Called by h_psi: h_psi:vloc : 53.77s CPU 32.05s WALL ( 679 calls) h_psi:vnl : 14.60s CPU 9.67s WALL ( 679 calls) add_vuspsi : 7.93s CPU 5.21s WALL ( 679 calls) General routines calbec : 10.16s CPU 6.24s WALL ( 787 calls) fft : 0.72s CPU 0.38s WALL ( 294 calls) ffts : 0.08s CPU 0.05s WALL ( 76 calls) fftw : 61.57s CPU 35.68s WALL ( 167312 calls) interpolate : 0.19s CPU 0.11s WALL ( 76 calls) Parallel routines fft_scatter : 25.71s CPU 15.53s WALL ( 167682 calls) PWSCF : 2m33.54s CPU 1m44.19s WALL This run was terminated on: 18:40: 2 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=