Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:28:51 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 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 77 77 21 9575 9575 1349 Max 78 78 22 9590 9590 1365 Sum 2791 2791 757 344891 344891 48865 bravais-lattice index = 14 lattice parameter (alat) = 11.2628 a.u. unit-cell volume = 3570.6568 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 222.00 number of Kohn-Sham states= 266 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.262767 celldm(2)= 1.000000 celldm(3)= 2.885906 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 2.885906 ) 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 0.346512 ) 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 Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Ru 16.00 101.07000 Ru( 1.00) 6 Sym. Ops. (no inversion) found ( 4 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) 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 ) ( -0.9619687 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9619687 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9619687 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) 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 ) ( 0.9619687 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -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 D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 7 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.1155039), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.1155039), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.1155039), wk = 0.0740741 k( 7) = ( -0.3333333 -0.5773503 0.1155039), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741 Dense grid: 344891 G-vectors FFT dimensions: ( 72, 72, 192) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 9.98 Mb ( 2458, 266) NL pseudopotentials 15.30 Mb ( 1229, 816) Each V/rho on FFT grid 0.47 Mb ( 31104) Each G-vector array 0.07 Mb ( 9584) G-vector shells 0.03 Mb ( 4523) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 39.91 Mb ( 2458, 1064) Each subspace H/S matrix 1.08 Mb ( 266, 266) Each matrix 6.62 Mb ( 816, 2, 266) Arrays for rho mixing 3.80 Mb ( 31104, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 221.99523, renormalised to 222.00000 Starting wfc are 264 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 13.1 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 50.1 secs total energy = -1750.27701060 Ry Harris-Foulkes estimate = -1754.63420327 Ry estimated scf accuracy < 5.32734665 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-03, avg # of iterations = 3.0 total cpu time spent up to now is 97.2 secs total energy = -1746.98454390 Ry Harris-Foulkes estimate = -1762.19508241 Ry estimated scf accuracy < 52.80766539 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-03, avg # of iterations = 3.3 total cpu time spent up to now is 140.7 secs total energy = -1753.63507933 Ry Harris-Foulkes estimate = -1753.70296360 Ry estimated scf accuracy < 0.26972258 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 4.7 total cpu time spent up to now is 176.2 secs total energy = -1753.66051976 Ry Harris-Foulkes estimate = -1753.67188596 Ry estimated scf accuracy < 0.02367671 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 6.9 total cpu time spent up to now is 227.3 secs total energy = -1753.63461038 Ry Harris-Foulkes estimate = -1753.70796275 Ry estimated scf accuracy < 0.72753698 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 3.0 total cpu time spent up to now is 261.6 secs total energy = -1753.66954183 Ry Harris-Foulkes estimate = -1753.67020857 Ry estimated scf accuracy < 0.00325652 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 5.1 total cpu time spent up to now is 296.0 secs total energy = -1753.66983977 Ry Harris-Foulkes estimate = -1753.66999059 Ry estimated scf accuracy < 0.00041594 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 2.0 total cpu time spent up to now is 329.2 secs total energy = -1753.66991170 Ry Harris-Foulkes estimate = -1753.66992775 Ry estimated scf accuracy < 0.00003737 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-08, avg # of iterations = 2.0 total cpu time spent up to now is 364.3 secs total energy = -1753.66991969 Ry Harris-Foulkes estimate = -1753.66992010 Ry estimated scf accuracy < 0.00000183 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-10, avg # of iterations = 2.0 total cpu time spent up to now is 399.4 secs total energy = -1753.66991996 Ry Harris-Foulkes estimate = -1753.66992014 Ry estimated scf accuracy < 0.00000047 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 2.0 total cpu time spent up to now is 429.2 secs total energy = -1753.66992004 Ry Harris-Foulkes estimate = -1753.66992005 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-11, avg # of iterations = 2.3 total cpu time spent up to now is 465.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 43035 PWs) bands (ev): -65.4857 -65.4857 -65.4856 -65.4856 -65.4856 -65.4856 -65.4821 -65.4821 -65.4821 -65.4821 -65.4821 -65.4821 -38.0550 -38.0550 -38.0550 -38.0550 -38.0550 -38.0550 -38.0403 -38.0403 -38.0403 -38.0403 -38.0403 -38.0403 -34.8913 -34.8913 -34.8913 -34.8913 -34.8913 -34.8913 -34.8853 -34.8853 -34.8852 -34.8852 -34.8852 -34.8852 -34.8547 -34.8547 -34.8547 -34.8547 -34.8547 -34.8547 -34.8186 -34.8186 -34.8186 -34.8186 -34.8186 -34.8186 -9.8628 -9.8628 -9.6961 -9.6961 -9.6961 -9.6961 -9.1688 -9.1688 -9.1688 -9.1688 -8.9576 -8.9576 -8.9052 -8.9052 -8.9046 -8.9046 -8.9042 -8.9042 -8.8888 -8.8888 -8.8888 -8.8888 -8.8873 -8.8873 -8.8040 -8.8040 -8.8040 -8.8040 -8.8034 -8.8034 -8.7828 -8.7828 -8.7828 -8.7828 -8.7823 -8.7823 0.4104 0.4104 0.9255 0.9255 0.9295 0.9295 0.9297 0.9297 1.0271 1.0271 1.0274 1.0274 1.0568 1.0568 1.0941 1.0941 1.0944 1.0944 1.1826 1.1826 1.1831 1.1831 1.2888 1.2888 1.3605 1.3605 1.4576 1.4576 1.4592 1.4592 1.5239 1.5239 1.5249 1.5249 1.5592 1.5592 1.6208 1.6208 1.6255 1.6255 1.6876 1.6876 1.6906 1.6906 1.6939 1.6939 1.7007 1.7007 1.9045 1.9045 1.9133 1.9133 1.9170 1.9170 1.9273 1.9273 2.1230 2.1230 2.1545 2.1545 2.2064 2.2064 2.2507 2.2507 2.4144 2.4144 2.4676 2.4676 2.4811 2.4811 2.4974 2.4974 2.8164 2.8164 2.8172 2.8172 2.8943 2.8943 3.3019 3.3019 3.3031 3.3031 3.8459 3.8459 3.8672 3.8672 3.8686 3.8686 3.9158 3.9158 3.9163 3.9163 3.9331 3.9331 4.1846 4.1846 4.1847 4.1847 4.2282 4.2282 4.2779 4.2779 4.2783 4.2783 4.3677 4.3677 4.3803 4.3803 5.2730 5.2730 5.2937 5.2937 5.2994 5.2994 5.3501 5.3501 5.3621 5.3621 5.4006 5.4006 5.4088 5.4088 5.4104 5.4104 5.4107 5.4107 5.5006 5.5006 5.6460 5.6460 5.6480 5.6480 5.8410 5.8410 5.8568 5.8568 5.8589 5.8589 6.0248 6.0248 6.0259 6.0259 6.0283 6.0283 7.5697 7.5697 7.5776 7.5776 7.5838 7.5838 7.6122 7.6122 7.6202 7.6202 7.6397 7.6397 7.6960 7.6960 7.6966 7.6966 7.7003 7.7003 7.7838 7.7838 7.7858 7.7858 7.8219 7.8219 11.2910 11.2910 12.3005 12.3005 12.3006 12.3006 12.7451 12.7451 13.0038 13.0038 13.0039 13.0039 13.5146 13.5146 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1300 0.1300 0.1206 0.1206 0.1032 0.1032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1155 ( 43022 PWs) bands (ev): -65.4857 -65.4857 -65.4856 -65.4856 -65.4856 -65.4856 -65.4821 -65.4821 -65.4821 -65.4821 -65.4821 -65.4821 -38.0550 -38.0550 -38.0550 -38.0550 -38.0550 -38.0550 -38.0403 -38.0403 -38.0403 -38.0403 -38.0403 -38.0403 -34.8913 -34.8913 -34.8913 -34.8913 -34.8913 -34.8913 -34.8853 -34.8853 -34.8853 -34.8853 -34.8853 -34.8853 -34.8547 -34.8547 -34.8547 -34.8547 -34.8547 -34.8547 -34.8186 -34.8186 -34.8186 -34.8186 -34.8186 -34.8186 -9.8421 -9.8421 -9.7829 -9.7829 -9.6131 -9.6131 -9.2651 -9.2651 -9.0615 -9.0615 -8.9848 -8.9847 -8.9051 -8.9050 -8.9049 -8.9046 -8.9044 -8.9042 -8.8888 -8.8888 -8.8887 -8.8885 -8.8880 -8.8879 -8.8042 -8.8042 -8.8037 -8.8037 -8.8035 -8.8035 -8.7830 -8.7830 -8.7826 -8.7825 -8.7824 -8.7824 0.4875 0.4875 0.7072 0.7073 0.9260 0.9267 0.9272 0.9277 0.9333 0.9336 1.0558 1.0558 1.0697 1.0704 1.1106 1.1125 1.1572 1.1590 1.2311 1.2323 1.2631 1.2641 1.3310 1.3315 1.3832 1.3834 1.4200 1.4206 1.4833 1.4868 1.5202 1.5244 1.5426 1.5434 1.5475 1.5478 1.6239 1.6240 1.6287 1.6328 1.6354 1.6429 1.6551 1.6605 1.7161 1.7251 1.7452 1.7541 1.8437 1.8601 1.8684 1.8828 1.9596 1.9625 2.0042 2.0048 2.0858 2.0868 2.0911 2.0979 2.2751 2.3005 2.3022 2.3224 2.3557 2.3712 2.3892 2.4033 2.4839 2.4939 2.5068 2.5206 2.5780 2.5808 2.9121 2.9145 2.9344 2.9348 3.0823 3.0840 3.7072 3.7075 3.8633 3.8659 3.8670 3.8729 3.8866 3.8897 3.8982 3.9023 3.9066 3.9067 3.9220 3.9272 4.1161 4.1178 4.1525 4.1533 4.2346 4.2347 4.2472 4.2478 4.2946 4.2947 4.3241 4.3242 4.3643 4.3644 5.2694 5.2770 5.2979 5.3019 5.3022 5.3214 5.3461 5.3464 5.3723 5.3789 5.3825 5.3832 5.4093 5.4093 5.4103 5.4105 5.4107 5.4113 5.5319 5.5387 5.5995 5.6011 5.6668 5.6681 5.8472 5.8480 5.8494 5.8509 5.8602 5.8628 6.0228 6.0243 6.0254 6.0264 6.0270 6.0273 7.5722 7.5725 7.5863 7.5879 7.5883 7.5972 7.6074 7.6085 7.6260 7.6317 7.6317 7.6390 7.6619 7.6642 7.7043 7.7073 7.7181 7.7295 7.7468 7.7577 7.7976 7.7985 7.8196 7.8198 11.4327 11.4327 11.8110 11.8110 12.7056 12.7057 12.7860 12.7860 12.8908 12.8908 13.0429 13.0430 13.5919 13.5986 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1475 0.1335 0.1249 0.1169 0.1128 0.1101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 43158 PWs) bands (ev): -65.4850 -65.4850 -65.4850 -65.4850 -65.4850 -65.4850 -65.4827 -65.4827 -65.4827 -65.4827 -65.4827 -65.4827 -38.0520 -38.0520 -38.0519 -38.0519 -38.0519 -38.0519 -38.0434 -38.0434 -38.0434 -38.0434 -38.0433 -38.0433 -34.8915 -34.8914 -34.8913 -34.8912 -34.8912 -34.8911 -34.8878 -34.8878 -34.8878 -34.8875 -34.8873 -34.8873 -34.8462 -34.8460 -34.8460 -34.8459 -34.8454 -34.8454 -34.8257 -34.8257 -34.8253 -34.8253 -34.8253 -34.8250 -9.6202 -9.6202 -9.4799 -9.4798 -9.4769 -9.4769 -9.1117 -9.1116 -9.0959 -9.0957 -9.0782 -9.0780 -9.0318 -9.0308 -9.0278 -9.0274 -8.9742 -8.9741 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5.6156 5.6175 5.6993 5.7005 5.7309 5.7312 5.7393 5.7401 5.8200 5.8234 5.8858 5.8901 5.9043 5.9047 5.9381 5.9382 5.9932 5.9954 6.0698 6.0703 6.0832 6.0834 7.2605 7.2608 7.3872 7.3885 7.4243 7.4243 7.4591 7.4609 7.5132 7.5144 7.5792 7.5797 7.6938 7.6938 7.7683 7.7690 7.8308 7.8311 7.8453 7.8470 7.9887 7.9889 8.0024 8.0024 12.3335 12.3335 12.5851 12.5851 13.0111 13.0113 13.0447 13.0451 13.1187 13.1193 13.2399 13.2402 13.3174 13.3177 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 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0.9886 0.6026 0.5637 0.0054 0.0052 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1155 ( 43141 PWs) bands (ev): -65.4850 -65.4850 -65.4850 -65.4850 -65.4850 -65.4850 -65.4827 -65.4827 -65.4827 -65.4827 -65.4827 -65.4827 -38.0520 -38.0520 -38.0519 -38.0519 -38.0519 -38.0519 -38.0434 -38.0434 -38.0434 -38.0434 -38.0433 -38.0433 -34.8914 -34.8914 -34.8913 -34.8912 -34.8912 -34.8911 -34.8878 -34.8878 -34.8877 -34.8875 -34.8873 -34.8873 -34.8462 -34.8460 -34.8460 -34.8459 -34.8454 -34.8454 -34.8257 -34.8257 -34.8253 -34.8253 -34.8253 -34.8251 -9.6027 -9.6027 -9.5528 -9.5528 -9.4036 -9.4035 -9.1757 -9.1755 -9.0849 -9.0843 -9.0687 -9.0684 -9.0159 -9.0149 -8.9986 -8.9980 -8.9799 -8.9795 -8.9570 -8.9561 -8.9474 -8.9448 -8.9307 -8.9305 -8.9280 -8.9268 -8.8760 -8.8753 -8.8634 -8.8625 -8.8450 -8.8436 -8.8183 -8.8180 -8.7994 -8.7993 0.4950 0.4951 0.5686 0.5688 0.7189 0.7196 0.8248 0.8251 0.8639 0.8644 0.9476 0.9483 1.0101 1.0107 1.0268 1.0292 1.1064 1.1069 1.1297 1.1322 1.2695 1.2726 1.2996 1.3011 1.3446 1.3454 1.3545 1.3572 1.4362 1.4384 1.4524 1.4530 1.4783 1.4805 1.5813 1.5821 1.7057 1.7069 1.7594 1.7612 1.7972 1.8004 1.8440 1.8516 1.8881 1.8906 1.9388 1.9456 1.9693 1.9705 2.0244 2.0306 2.0672 2.0732 2.1117 2.1156 2.2646 2.2651 2.5488 2.5489 2.6918 2.6933 2.8257 2.8308 2.8593 2.8658 2.8799 2.8886 2.9260 2.9277 2.9579 2.9628 2.9838 2.9900 3.0316 3.0366 3.0794 3.0937 3.1227 3.1363 3.1686 3.1791 3.1888 3.1949 3.2535 3.2628 3.4115 3.4135 3.4360 3.4387 3.6959 3.6991 3.7248 3.7298 3.7824 3.7848 3.8709 3.8736 3.9384 3.9442 3.9757 3.9773 4.0472 4.0504 4.1150 4.1170 4.2066 4.2088 5.0809 5.0826 5.1012 5.1020 5.1273 5.1283 5.2745 5.2758 5.3318 5.3321 5.4084 5.4097 5.5823 5.5828 5.6413 5.6427 5.6810 5.6833 5.7072 5.7106 5.7789 5.7797 5.8115 5.8143 5.8819 5.8867 5.9117 5.9140 5.9342 5.9392 6.0011 6.0043 6.0348 6.0355 6.1042 6.1044 7.2884 7.2888 7.3630 7.3647 7.3905 7.3937 7.4810 7.4832 7.5261 7.5278 7.5704 7.5718 7.6689 7.6695 7.7780 7.7794 7.8316 7.8327 7.9033 7.9061 7.9427 7.9458 8.0024 8.0030 12.4266 12.4266 12.6170 12.6172 12.7905 12.7907 12.9819 12.9826 13.1177 13.1186 13.3163 13.3164 13.4014 13.5159 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 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6.0642 6.1125 6.1285 6.1548 6.1780 6.1830 7.4507 7.4520 7.4991 7.5070 7.5464 7.5583 7.5914 7.5916 7.6698 7.6745 7.7212 7.7230 7.7498 7.7535 7.7567 7.7573 7.7940 7.8031 7.8183 7.8289 7.8812 7.8826 7.8827 7.8866 12.5954 12.5955 12.6377 12.6379 12.8929 12.8935 13.0661 13.0731 13.1142 13.1148 13.1197 13.1200 13.1738 13.1745 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 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0.8516 0.8570 0.8881 0.8885 0.9283 0.9303 0.9435 0.9501 1.0087 1.0142 1.0343 1.0360 1.0404 1.0468 1.0870 1.0884 1.1147 1.1157 1.1172 1.1194 1.3015 1.3051 1.4210 1.4302 1.4369 1.4429 1.4900 1.4931 1.5033 1.5067 1.5509 1.5511 1.5569 1.5569 1.5991 1.5994 1.6439 1.6440 1.6523 1.6531 1.6622 1.6639 1.7555 1.7568 1.9801 1.9903 2.0740 2.0809 2.1116 2.1155 2.2834 2.2840 2.4363 2.4375 2.5763 2.5783 2.7138 2.7197 2.7526 2.7564 2.8614 2.8676 2.9427 2.9527 3.0025 3.0082 3.0120 3.0214 3.0816 3.0842 3.1459 3.1467 3.1585 3.1598 3.4811 3.4812 3.4914 3.4977 3.5206 3.5303 3.5459 3.5467 3.5486 3.5598 3.5631 3.5671 3.5917 3.5987 3.6163 3.6248 3.6665 3.6766 3.7126 3.7215 3.7256 3.7370 3.7511 3.7517 3.8199 3.8242 3.9063 3.9137 3.9633 3.9651 5.1224 5.1492 5.1530 5.1754 5.1790 5.1914 5.2054 5.2101 5.2258 5.2259 5.3078 5.3136 5.3779 5.3860 5.4318 5.4332 5.4442 5.4482 5.6832 5.6834 5.6938 5.6957 5.7054 5.7086 5.9743 5.9837 5.9867 6.0017 6.0284 6.0763 6.0983 6.1006 6.1075 6.1415 6.1794 6.1873 7.5225 7.5245 7.5300 7.5374 7.5467 7.5569 7.6143 7.6157 7.6337 7.6341 7.6534 7.6557 7.6927 7.7069 7.7137 7.7244 7.7534 7.7549 7.8559 7.8560 7.8602 7.8620 7.9897 7.9910 12.6210 12.6216 12.6805 12.6813 12.8151 12.8151 12.9252 12.9260 13.1249 13.1251 13.1669 13.1810 13.2681 13.2720 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8590 0.7529 0.7100 0.4480 0.1027 0.0034 0.0007 0.0006 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1155 ( 43194 PWs) bands (ev): -65.4844 -65.4844 -65.4844 -65.4844 -65.4844 -65.4844 -65.4833 -65.4833 -65.4833 -65.4833 -65.4833 -65.4833 -38.0483 -38.0483 -38.0483 -38.0483 -38.0482 -38.0482 -38.0471 -38.0471 -38.0471 -38.0471 -38.0471 -38.0471 -34.8925 -34.8925 -34.8925 -34.8904 -34.8903 -34.8903 -34.8894 -34.8894 -34.8894 -34.8872 -34.8872 -34.8872 -34.8369 -34.8369 -34.8369 -34.8368 -34.8368 -34.8368 -34.8338 -34.8338 -34.8338 -34.8333 -34.8333 -34.8333 -9.2876 -9.2838 -9.2747 -9.2727 -9.2462 -9.2393 -9.2243 -9.2208 -9.1918 -9.1871 -9.1604 -9.1567 -9.1214 -9.1214 -9.1088 -9.1087 -9.0783 -9.0779 -8.9931 -8.9912 -8.9869 -8.9853 -8.9620 -8.9586 -8.9569 -8.9535 -8.9107 -8.9106 -8.9034 -8.9022 -8.8619 -8.8613 -8.8466 -8.8446 -8.8315 -8.8300 0.7543 0.7544 0.8247 0.8290 0.8369 0.8419 0.9374 0.9408 0.9473 0.9505 0.9657 0.9688 0.9986 0.9990 1.0508 1.0547 1.0726 1.0750 1.1066 1.1117 1.1494 1.1509 1.1587 1.1605 1.1825 1.1842 1.2673 1.2740 1.2890 1.2929 1.5387 1.5390 1.5713 1.5714 1.5921 1.5924 1.6158 1.6200 1.6260 1.6261 1.6441 1.6475 1.7388 1.7419 1.7437 1.7494 1.7892 1.8018 1.8221 1.8297 2.0212 2.0240 2.0607 2.0625 2.3552 2.3580 2.4003 2.4010 2.6215 2.6263 2.7574 2.7598 2.7862 2.7930 2.7953 2.8007 2.8667 2.8733 3.0153 3.0176 3.0455 3.0650 3.0951 3.1046 3.1259 3.1350 3.1690 3.1711 3.4674 3.4733 3.4978 3.5015 3.5095 3.5175 3.5353 3.5449 3.5559 3.5659 3.5664 3.5671 3.5959 3.5973 3.6018 3.6042 3.6625 3.6670 3.6881 3.6950 3.7123 3.7170 3.8055 3.8193 3.8709 3.8844 3.8945 3.8958 3.9320 3.9396 5.1183 5.1364 5.1447 5.1462 5.1508 5.1714 5.2243 5.2293 5.2748 5.2946 5.3072 5.3326 5.3516 5.3707 5.3850 5.3858 5.4749 5.4756 5.6853 5.6862 5.6887 5.6909 5.7085 5.7100 5.9498 5.9643 6.0059 6.0349 6.0435 6.0621 6.0963 6.0988 6.1417 6.1447 6.1597 6.1627 7.5037 7.5051 7.5403 7.5442 7.5739 7.5764 7.6163 7.6298 7.6307 7.6341 7.6570 7.6609 7.6896 7.6915 7.7018 7.7028 7.7335 7.7346 7.8673 7.8720 7.8723 7.8760 7.9882 7.9884 12.6886 12.6886 12.6971 12.6972 12.7696 12.7700 12.8869 12.8881 12.9804 12.9854 13.0970 13.1296 13.1721 13.1737 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9736 0.9273 0.3745 0.0661 0.0362 0.0095 0.0008 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.9989 ev ! total energy = -1753.66992005 Ry Harris-Foulkes estimate = -1753.66992005 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -906.03439712 Ry hartree contribution = 529.31771690 Ry xc contribution = -314.42332571 Ry ewald contribution = -1062.52797780 Ry smearing contrib. (-TS) = -0.00193632 Ry convergence has been achieved in 12 iterations Writing output data file RuCl3.save init_run : 15.25s CPU 11.13s WALL ( 1 calls) electrons : 601.72s CPU 452.73s WALL ( 1 calls) Called by init_run: wfcinit : 13.08s CPU 9.69s WALL ( 1 calls) potinit : 0.36s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 463.99s CPU 378.87s WALL ( 12 calls) sum_band : 125.78s CPU 65.87s WALL ( 12 calls) v_of_rho : 0.54s CPU 0.28s WALL ( 13 calls) v_h : 0.04s CPU 0.02s WALL ( 13 calls) v_xc : 0.50s CPU 0.26s WALL ( 13 calls) newd : 11.42s CPU 7.54s WALL ( 13 calls) mix_rho : 0.48s CPU 0.25s WALL ( 12 calls) Called by c_bands: init_us_2 : 3.39s CPU 1.84s WALL ( 175 calls) cegterg : 416.68s CPU 353.47s WALL ( 84 calls) Called by sum_band: sum_band:bec : 6.86s CPU 3.50s WALL ( 84 calls) addusdens : 5.02s CPU 3.52s WALL ( 12 calls) Called by *egterg: h_psi : 260.44s CPU 192.81s WALL ( 376 calls) s_psi : 39.73s CPU 39.69s WALL ( 376 calls) g_psi : 0.78s CPU 0.78s WALL ( 285 calls) cdiaghg : 48.70s CPU 49.32s WALL ( 369 calls) cegterg:over : 28.98s CPU 29.01s WALL ( 285 calls) cegterg:upda : 20.96s CPU 22.11s WALL ( 285 calls) cegterg:last : 10.89s CPU 10.92s WALL ( 84 calls) cdiaghg:chol : 3.39s CPU 3.44s WALL ( 369 calls) cdiaghg:inve : 2.57s CPU 2.56s WALL ( 369 calls) cdiaghg:para : 4.88s CPU 4.99s WALL ( 738 calls) Called by h_psi: h_psi:vloc : 182.13s CPU 114.44s WALL ( 376 calls) h_psi:vnl : 76.87s CPU 76.96s WALL ( 376 calls) add_vuspsi : 38.50s CPU 38.61s WALL ( 376 calls) General routines calbec : 82.05s CPU 61.05s WALL ( 460 calls) fft : 1.09s CPU 0.55s WALL ( 243 calls) fftw : 229.32s CPU 133.86s WALL ( 272016 calls) Parallel routines fft_scatter : 52.19s CPU 41.12s WALL ( 272259 calls) PWSCF : 10m28.58s CPU 8m 7.16s WALL This run was terminated on: 0:36:58 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=