Program PWSCF v.5.4.0 starts on 22Mar2017 at 4: 4:29 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 44 43 11 3686 3613 497 Max 45 44 12 3697 3632 510 Sum 3205 3145 847 265757 260753 36275 bravais-lattice index = 14 lattice parameter (alat) = 11.9544 a.u. unit-cell volume = 2697.7588 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 11.954407 celldm(2)= 1.000000 celldm(3)= 1.823427 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.823427 ) 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 0.548418 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) Cs 9.00 132.90550 Cs( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 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 = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 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 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1828060), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1828060), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1828060), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1828060), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.1828060), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 265757 G-vectors FFT dimensions: ( 72, 72, 125) Smooth grid: 260753 G-vectors FFT dimensions: ( 72, 72, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.17 Mb ( 900, 158) NL pseudopotentials 3.79 Mb ( 450, 552) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3690) G-vector shells 0.01 Mb ( 1867) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.68 Mb ( 900, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 2.66 Mb ( 552, 2, 158) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 131.84710, renormalised to 132.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 33.1 secs total energy = -531.08850778 Ry Harris-Foulkes estimate = -548.44934878 Ry estimated scf accuracy < 21.02109304 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 55.6 secs total energy = -531.92010619 Ry Harris-Foulkes estimate = -570.02218867 Ry estimated scf accuracy < 108.20201370 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 81.0 secs total energy = -543.91018998 Ry Harris-Foulkes estimate = -544.50815107 Ry estimated scf accuracy < 1.24413260 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.43E-04, avg # of iterations = 3.1 total cpu time spent up to now is 95.7 secs total energy = -543.90533616 Ry Harris-Foulkes estimate = -544.03649350 Ry estimated scf accuracy < 0.34346343 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-04, avg # of iterations = 6.3 total cpu time spent up to now is 117.6 secs total energy = -543.87345605 Ry Harris-Foulkes estimate = -544.58119229 Ry estimated scf accuracy < 8.55853952 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-04, avg # of iterations = 3.2 total cpu time spent up to now is 131.0 secs total energy = -544.04238701 Ry Harris-Foulkes estimate = -544.07863261 Ry estimated scf accuracy < 0.38802837 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-04, avg # of iterations = 3.7 total cpu time spent up to now is 145.5 secs total energy = -544.05914696 Ry Harris-Foulkes estimate = -544.08080869 Ry estimated scf accuracy < 0.19023783 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 1.0 total cpu time spent up to now is 157.7 secs total energy = -544.06915390 Ry Harris-Foulkes estimate = -544.07934831 Ry estimated scf accuracy < 0.23360460 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 1.0 total cpu time spent up to now is 170.4 secs total energy = -544.07529809 Ry Harris-Foulkes estimate = -544.07576426 Ry estimated scf accuracy < 0.00398168 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.02E-06, avg # of iterations = 18.2 total cpu time spent up to now is 210.8 secs total energy = -544.07718225 Ry Harris-Foulkes estimate = -544.07748188 Ry estimated scf accuracy < 0.00272605 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-06, avg # of iterations = 1.8 total cpu time spent up to now is 223.5 secs total energy = -544.07715710 Ry Harris-Foulkes estimate = -544.07724300 Ry estimated scf accuracy < 0.00062789 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-07, avg # of iterations = 3.0 total cpu time spent up to now is 239.1 secs total energy = -544.07728587 Ry Harris-Foulkes estimate = -544.07731573 Ry estimated scf accuracy < 0.00011405 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.64E-08, avg # of iterations = 2.6 total cpu time spent up to now is 252.1 secs total energy = -544.07726657 Ry Harris-Foulkes estimate = -544.07729241 Ry estimated scf accuracy < 0.00005743 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-08, avg # of iterations = 3.7 total cpu time spent up to now is 270.0 secs total energy = -544.07728645 Ry Harris-Foulkes estimate = -544.07728697 Ry estimated scf accuracy < 0.00000465 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-09, avg # of iterations = 4.7 total cpu time spent up to now is 288.4 secs total energy = -544.07728721 Ry Harris-Foulkes estimate = -544.07728761 Ry estimated scf accuracy < 0.00000081 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-10, avg # of iterations = 4.0 total cpu time spent up to now is 309.2 secs total energy = -544.07728761 Ry Harris-Foulkes estimate = -544.07728761 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-11, avg # of iterations = 3.8 total cpu time spent up to now is 328.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 32559 PWs) bands (ev): -15.7619 -15.7619 -15.5872 -15.5872 -15.5185 -15.5185 -15.2415 -15.2415 -14.9127 -14.9127 -14.7757 -14.7757 -14.5270 -14.5270 -14.4882 -14.4882 -14.4595 -14.4595 -14.4342 -14.4342 -14.4056 -14.4056 -14.3801 -14.3801 -13.6061 -13.6061 -13.6042 -13.6042 -13.5237 -13.5237 -13.5227 -13.5227 -8.1994 -8.1994 -8.0983 -8.0983 -8.0308 -8.0308 -7.9325 -7.9325 -5.4862 -5.4862 -5.4855 -5.4855 -5.0375 -5.0375 -5.0182 -5.0182 -3.8685 -3.8685 -3.8571 -3.8571 -3.6483 -3.6483 -3.5459 -3.5459 -2.8590 -2.8590 -2.8409 -2.8409 -2.6332 -2.6332 -2.4352 -2.4352 -2.4116 -2.4116 -2.3235 -2.3235 -2.2593 -2.2593 -2.1787 -2.1787 -1.6605 -1.6605 -1.5502 -1.5502 -1.5047 -1.5047 -1.3810 -1.3810 -1.0431 -1.0431 -1.0378 -1.0378 -0.7917 -0.7917 -0.6252 -0.6252 -0.3692 -0.3692 -0.2273 -0.2273 1.1180 1.1180 1.1416 1.1416 1.1441 1.1441 1.4223 1.4223 1.4363 1.4363 1.4639 1.4639 1.4927 1.4927 1.5526 1.5526 1.7592 1.7592 1.8580 1.8580 2.2836 2.2836 2.2956 2.2956 2.3616 2.3616 2.3847 2.3847 2.4696 2.4696 2.4825 2.4825 2.5155 2.5155 2.5271 2.5271 2.5825 2.5825 2.5958 2.5958 2.6328 2.6328 2.7959 2.7959 3.0254 3.0254 3.0678 3.0678 3.4839 3.4839 3.5305 3.5305 6.0407 6.0407 6.1022 6.1022 6.5347 6.5347 6.9601 6.9601 7.8627 7.8627 8.0019 8.0019 8.7468 8.7472 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 0.9999 0.9999 0.9936 0.9936 0.9833 0.9833 0.7936 0.7936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1828 ( 32474 PWs) bands (ev): -15.7370 -15.7370 -15.6667 -15.6667 -15.4192 -15.4192 -15.2999 -15.2999 -14.8721 -14.8721 -14.8060 -14.8060 -14.5153 -14.5153 -14.4963 -14.4963 -14.4468 -14.4468 -14.4216 -14.4216 -14.4200 -14.4200 -14.3946 -14.3946 -13.5846 -13.5846 -13.5829 -13.5829 -13.5435 -13.5435 -13.5423 -13.5423 -8.1745 -8.1745 -8.1239 -8.1239 -8.0065 -8.0065 -7.9574 -7.9574 -5.4867 -5.4867 -5.4863 -5.4863 -5.0315 -5.0315 -5.0219 -5.0219 -3.8652 -3.8652 -3.8593 -3.8592 -3.6224 -3.6224 -3.5711 -3.5711 -2.8608 -2.8608 -2.8480 -2.8465 -2.5440 -2.5432 -2.4297 -2.4296 -2.4169 -2.4169 -2.3591 -2.3589 -2.2932 -2.2932 -2.2203 -2.2203 -1.6401 -1.6401 -1.5872 -1.5872 -1.4882 -1.4881 -1.4355 -1.4352 -0.9681 -0.9681 -0.9039 -0.9029 -0.8439 -0.8439 -0.7072 -0.7057 -0.3345 -0.3345 -0.2636 -0.2636 1.1928 1.1928 1.2023 1.2023 1.2085 1.2142 1.3511 1.3511 1.3729 1.3729 1.3992 1.4036 1.5257 1.5257 1.5968 1.5998 1.6854 1.6854 1.7763 1.7776 2.3014 2.3014 2.3380 2.3380 2.3500 2.3500 2.3788 2.3794 2.4232 2.4232 2.4264 2.4268 2.5366 2.5366 2.5567 2.5570 2.5654 2.5654 2.5824 2.5830 2.6914 2.6914 2.7663 2.7663 3.1622 3.1622 3.2054 3.2089 3.3859 3.3859 3.4312 3.4340 6.0526 6.0526 6.0824 6.0824 6.6472 6.6472 6.8590 6.8590 7.9046 7.9046 7.9743 7.9743 8.8146 8.8522 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 0.9998 0.9998 0.9990 0.9990 0.9982 0.9982 0.9936 0.9934 0.0495 0.0495 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 32575 PWs) bands (ev): -15.6664 -15.6663 -15.5245 -15.5245 -15.4460 -15.4460 -15.2434 -15.2434 -15.0056 -15.0039 -14.8928 -14.8928 -14.8070 -14.8056 -14.7890 -14.7880 -14.3985 -14.3967 -14.3922 -14.3913 -14.2133 -14.2116 -14.1642 -14.1625 -13.6035 -13.6032 -13.5696 -13.5691 -13.5265 -13.5265 -13.5119 -13.5117 -8.1750 -8.1675 -8.1128 -8.1034 -8.0020 -7.9972 -7.9414 -7.9346 -5.5386 -5.5386 -5.4336 -5.4333 -5.1370 -5.1364 -5.0161 -5.0152 -3.8840 -3.8508 -3.7780 -3.7609 -3.6548 -3.6538 -3.5703 -3.5505 -2.8182 -2.7709 -2.7379 -2.6903 -2.6252 -2.6077 -2.4906 -2.4637 -2.4349 -2.4142 -2.3697 -2.3548 -2.2695 -2.2669 -2.2187 -2.1797 -1.7604 -1.7309 -1.6778 -1.6559 -1.5816 -1.5809 -1.5100 -1.4890 -1.0610 -1.0557 -0.8835 -0.8608 -0.8235 -0.8219 -0.6755 -0.6507 -0.1333 -0.1330 -0.0615 -0.0602 1.0599 1.0627 1.2409 1.2449 1.2786 1.2876 1.3542 1.3578 1.4103 1.4189 1.4402 1.4479 1.4936 1.5047 1.5176 1.5297 1.5801 1.5951 1.6604 1.6833 2.2214 2.2299 2.2504 2.2580 2.3794 2.3881 2.4217 2.4454 2.4586 2.4623 2.4916 2.4981 2.5238 2.5250 2.5365 2.5511 2.5525 2.5526 2.6220 2.6221 2.6791 2.6791 2.7498 2.7541 3.1111 3.1253 3.1883 3.1955 3.3617 3.3624 3.4750 3.4800 6.1041 6.1063 6.3765 6.3785 6.4190 6.4212 6.8794 6.8806 7.8192 7.8195 7.8749 7.8755 8.7743 8.7851 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 0.9999 0.9999 0.9998 0.9994 0.9993 0.9993 0.8953 0.8944 0.1140 0.1137 0.0007 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.1828 ( 32582 PWs) bands (ev): -15.6447 -15.6446 -15.5849 -15.5848 -15.3743 -15.3743 -15.2855 -15.2854 -14.9744 -14.9730 -14.9201 -14.9193 -14.8011 -14.7994 -14.7920 -14.7906 -14.3954 -14.3942 -14.3918 -14.3915 -14.2026 -14.2018 -14.1781 -14.1772 -13.5834 -13.5831 -13.5638 -13.5632 -13.5349 -13.5344 -13.5271 -13.5270 -8.1556 -8.1519 -8.1236 -8.1189 -7.9883 -7.9859 -7.9572 -7.9537 -5.5159 -5.5151 -5.4647 -5.4628 -5.1081 -5.1018 -5.0443 -5.0393 -3.8768 -3.8606 -3.7765 -3.7682 -3.6309 -3.6229 -3.5891 -3.5723 -2.8093 -2.7760 -2.7597 -2.7268 -2.5849 -2.5455 -2.5074 -2.4632 -2.4046 -2.3785 -2.3453 -2.3249 -2.3084 -2.2899 -2.2541 -2.2420 -1.7458 -1.7174 -1.7046 -1.6791 -1.5766 -1.5689 -1.5469 -1.5285 -0.9802 -0.9646 -0.8659 -0.8606 -0.8247 -0.8085 -0.7432 -0.7087 -0.1081 -0.1064 -0.0720 -0.0695 1.1136 1.1151 1.2167 1.2184 1.2931 1.2948 1.3056 1.3089 1.3408 1.3525 1.4184 1.4392 1.5214 1.5381 1.5470 1.5573 1.5752 1.5874 1.6572 1.6823 2.2416 2.2486 2.2592 2.2642 2.3870 2.3976 2.4148 2.4298 2.4625 2.4692 2.4842 2.4876 2.5242 2.5250 2.5335 2.5380 2.5631 2.5682 2.6031 2.6090 2.6924 2.6996 2.7308 2.7355 3.2032 3.2081 3.2375 3.2512 3.3198 3.3305 3.3955 3.3980 6.1384 6.1405 6.2384 6.2399 6.6024 6.6037 6.7961 6.7975 7.8362 7.8381 7.8639 7.8658 8.8486 8.8500 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 0.9999 0.9999 0.9998 0.9998 0.9985 0.9978 0.9717 0.9570 0.0461 0.0276 0.0029 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 k = 0.0000-0.5774 0.0000 ( 32572 PWs) bands (ev): -15.4704 -15.4704 -15.4672 -15.4672 -15.3110 -15.3110 -15.2709 -15.2709 -15.1989 -15.1989 -15.0418 -15.0418 -14.9807 -14.9807 -14.9160 -14.9160 -14.3996 -14.3996 -14.3499 -14.3499 -14.1023 -14.1023 -14.0696 -14.0696 -13.5977 -13.5977 -13.5639 -13.5639 -13.5290 -13.5290 -13.4799 -13.4799 -8.1411 -8.1411 -8.1119 -8.1119 -7.9746 -7.9746 -7.9446 -7.9446 -5.5823 -5.5823 -5.3738 -5.3738 -5.2440 -5.2440 -4.9957 -4.9957 -3.8272 -3.8272 -3.7659 -3.7659 -3.6568 -3.6568 -3.5940 -3.5940 -2.7606 -2.7606 -2.6526 -2.6526 -2.5046 -2.5046 -2.4888 -2.4888 -2.4061 -2.4061 -2.3837 -2.3837 -2.2915 -2.2915 -2.1628 -2.1628 -1.8862 -1.8862 -1.7212 -1.7212 -1.6664 -1.6664 -1.5586 -1.5586 -1.1724 -1.1724 -0.9066 -0.9066 -0.6947 -0.6947 -0.6551 -0.6551 0.0928 0.0928 0.1337 0.1337 1.1194 1.1194 1.1331 1.1331 1.2611 1.2611 1.2834 1.2834 1.3924 1.3924 1.4619 1.4619 1.5069 1.5069 1.5128 1.5128 1.5549 1.5549 1.5758 1.5758 2.1261 2.1261 2.2863 2.2863 2.3946 2.3946 2.4159 2.4159 2.4579 2.4579 2.5013 2.5013 2.5247 2.5247 2.5347 2.5347 2.5418 2.5418 2.6080 2.6080 2.7007 2.7007 2.8079 2.8079 3.0753 3.0753 3.2611 3.2611 3.3921 3.3921 3.4310 3.4310 6.2115 6.2115 6.2549 6.2549 6.6935 6.6935 6.7273 6.7273 7.7226 7.7226 7.8025 7.8025 8.8126 8.8127 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 0.9999 0.9999 0.9998 0.9998 0.9997 0.9997 0.9599 0.9599 0.0256 0.0256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.1828 ( 32596 PWs) bands (ev): -15.4680 -15.4680 -15.4664 -15.4663 -15.3090 -15.3089 -15.2930 -15.2927 -15.1585 -15.1581 -15.0902 -15.0902 -14.9492 -14.9484 -14.9232 -14.9228 -14.3865 -14.3860 -14.3615 -14.3610 -14.0974 -14.0971 -14.0813 -14.0811 -13.5845 -13.5845 -13.5631 -13.5629 -13.5241 -13.5238 -13.4950 -13.4950 -8.1333 -8.1313 -8.1185 -8.1170 -7.9690 -7.9683 -7.9543 -7.9530 -5.5477 -5.5467 -5.4580 -5.4536 -5.1603 -5.1464 -5.0473 -5.0369 -3.8188 -3.8112 -3.7893 -3.7823 -3.6418 -3.6293 -3.6117 -3.5994 -2.7587 -2.7255 -2.7153 -2.6672 -2.5184 -2.4969 -2.4912 -2.4698 -2.3925 -2.3845 -2.3804 -2.3681 -2.2803 -2.2466 -2.2086 -2.1825 -1.8551 -1.8550 -1.7715 -1.7582 -1.6686 -1.6596 -1.6089 -1.6035 -1.0498 -1.0497 -0.8795 -0.8471 -0.8059 -0.7465 -0.7122 -0.6868 0.1118 0.1162 0.1314 0.1376 1.0982 1.1013 1.1351 1.1386 1.2489 1.2502 1.3261 1.3336 1.3536 1.3599 1.3651 1.3663 1.4733 1.4973 1.5018 1.5099 1.6048 1.6146 1.6150 1.6333 2.1775 2.1923 2.2517 2.2737 2.3983 2.4076 2.4163 2.4228 2.4608 2.4634 2.4692 2.4739 2.5109 2.5110 2.5151 2.5158 2.5680 2.5735 2.5902 2.5985 2.7245 2.7377 2.7774 2.7805 3.1722 3.1750 3.2897 3.3030 3.3436 3.3451 3.3647 3.3701 6.2248 6.2280 6.2469 6.2508 6.6897 6.6942 6.7077 6.7118 7.7443 7.7455 7.7848 7.7856 8.8888 8.8941 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 0.9978 0.9967 0.9888 0.9796 0.0045 0.0017 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 32613 PWs) bands (ev): -15.5070 -15.5070 -15.4398 -15.4398 -15.3263 -15.3263 -15.2497 -15.2497 -15.1313 -15.1313 -15.0482 -15.0482 -15.0023 -15.0023 -14.9743 -14.9743 -14.4030 -14.4030 -14.3006 -14.3006 -14.1117 -14.1117 -14.0846 -14.0846 -13.5918 -13.5918 -13.5658 -13.5658 -13.5320 -13.5320 -13.4804 -13.4804 -8.1391 -8.1391 -8.1126 -8.1126 -7.9747 -7.9747 -7.9464 -7.9464 -5.5372 -5.5372 -5.4273 -5.4273 -5.1888 -5.1888 -5.0629 -5.0629 -3.8057 -3.8056 -3.7406 -3.7406 -3.6589 -3.6589 -3.6102 -3.6102 -2.7051 -2.7051 -2.6101 -2.6101 -2.5549 -2.5549 -2.4931 -2.4930 -2.4262 -2.4262 -2.3650 -2.3650 -2.3177 -2.3177 -2.2715 -2.2714 -1.8041 -1.8041 -1.7310 -1.7310 -1.6731 -1.6731 -1.5628 -1.5628 -1.1495 -1.1495 -0.8247 -0.8247 -0.7340 -0.7340 -0.6884 -0.6884 0.0566 0.0566 0.1648 0.1648 1.0978 1.0978 1.1974 1.1974 1.2135 1.2135 1.3279 1.3279 1.3772 1.3772 1.4270 1.4270 1.4629 1.4629 1.5102 1.5102 1.5813 1.5813 1.5972 1.5972 2.1733 2.1733 2.2098 2.2098 2.4161 2.4161 2.4507 2.4507 2.4589 2.4589 2.4642 2.4642 2.5232 2.5232 2.5305 2.5305 2.5861 2.5861 2.6032 2.6032 2.7291 2.7291 2.7541 2.7541 3.0647 3.0647 3.3026 3.3026 3.3113 3.3113 3.4915 3.4915 6.1831 6.1831 6.2865 6.2865 6.6357 6.6357 6.7801 6.7801 7.7537 7.7537 7.7694 7.7694 8.8315 8.8388 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 0.9999 0.9999 0.9999 0.9999 0.9917 0.9917 0.9714 0.9714 0.0032 0.0032 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.1828 ( 32620 PWs) bands (ev): -15.4937 -15.4936 -15.4614 -15.4613 -15.3050 -15.3046 -15.2690 -15.2684 -15.1095 -15.1087 -15.0690 -15.0684 -14.9949 -14.9949 -14.9803 -14.9803 -14.3770 -14.3767 -14.3233 -14.3232 -14.1092 -14.1090 -14.0911 -14.0910 -13.5820 -13.5820 -13.5699 -13.5699 -13.5208 -13.5208 -13.4944 -13.4943 -8.1337 -8.1321 -8.1168 -8.1161 -7.9712 -7.9709 -7.9528 -7.9522 -5.5154 -5.5133 -5.4557 -5.4527 -5.1669 -5.1559 -5.0901 -5.0883 -3.8059 -3.7955 -3.7602 -3.7319 -3.6625 -3.6394 -3.6239 -3.6081 -2.7298 -2.6672 -2.6223 -2.6193 -2.5765 -2.5499 -2.5048 -2.4736 -2.4138 -2.3823 -2.3766 -2.3643 -2.3254 -2.3100 -2.2936 -2.2652 -1.8028 -1.7974 -1.7305 -1.7132 -1.6868 -1.6842 -1.6006 -1.5990 -1.0359 -1.0340 -0.8390 -0.8322 -0.7992 -0.7728 -0.7230 -0.7193 0.0695 0.0725 0.1723 0.1774 1.0989 1.0992 1.1216 1.1236 1.2393 1.2427 1.3445 1.3462 1.4066 1.4193 1.4268 1.4365 1.4402 1.4411 1.5136 1.5172 1.5556 1.5563 1.5727 1.5816 2.1982 2.1982 2.2170 2.2194 2.4178 2.4257 2.4350 2.4443 2.4470 2.4512 2.4672 2.4707 2.5104 2.5249 2.5378 2.5443 2.5771 2.5863 2.6089 2.6125 2.7151 2.7310 2.7351 2.7461 3.1750 3.1755 3.3069 3.3081 3.3197 3.3204 3.3944 3.3950 6.2068 6.2081 6.2600 6.2604 6.6663 6.6668 6.7390 6.7402 7.7577 7.7582 7.7671 7.7686 8.8943 8.9007 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 0.9999 0.9998 0.9996 0.9957 0.9916 0.9572 0.9449 0.0090 0.0028 0.0021 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.1828 ( 32582 PWs) bands (ev): -15.6447 -15.6446 -15.5849 -15.5848 -15.3743 -15.3743 -15.2855 -15.2854 -14.9745 -14.9730 -14.9201 -14.9193 -14.8011 -14.7994 -14.7920 -14.7906 -14.3954 -14.3942 -14.3918 -14.3915 -14.2026 -14.2018 -14.1781 -14.1772 -13.5834 -13.5831 -13.5638 -13.5632 -13.5349 -13.5344 -13.5271 -13.5270 -8.1556 -8.1519 -8.1236 -8.1189 -7.9883 -7.9859 -7.9572 -7.9537 -5.5159 -5.5151 -5.4647 -5.4628 -5.1081 -5.1018 -5.0443 -5.0393 -3.8768 -3.8606 -3.7765 -3.7682 -3.6309 -3.6229 -3.5891 -3.5723 -2.8093 -2.7760 -2.7597 -2.7269 -2.5849 -2.5455 -2.5074 -2.4632 -2.4045 -2.3785 -2.3453 -2.3249 -2.3084 -2.2899 -2.2541 -2.2420 -1.7458 -1.7174 -1.7046 -1.6791 -1.5766 -1.5689 -1.5469 -1.5285 -0.9802 -0.9646 -0.8659 -0.8606 -0.8247 -0.8085 -0.7431 -0.7087 -0.1081 -0.1064 -0.0720 -0.0695 1.1136 1.1151 1.2167 1.2184 1.2931 1.2948 1.3056 1.3089 1.3409 1.3525 1.4184 1.4391 1.5214 1.5381 1.5470 1.5573 1.5752 1.5874 1.6572 1.6823 2.2416 2.2486 2.2592 2.2642 2.3870 2.3976 2.4148 2.4298 2.4625 2.4692 2.4842 2.4876 2.5242 2.5250 2.5335 2.5380 2.5631 2.5682 2.6031 2.6090 2.6924 2.6996 2.7308 2.7355 3.2032 3.2081 3.2375 3.2512 3.3198 3.3305 3.3955 3.3980 6.1384 6.1405 6.2384 6.2399 6.6024 6.6037 6.7961 6.7975 7.8362 7.8381 7.8639 7.8658 8.8484 8.8499 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 0.9999 0.9999 0.9998 0.9998 0.9985 0.9978 0.9717 0.9570 0.0461 0.0276 0.0029 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 the Fermi energy is 2.6512 ev ! total energy = -544.07728761 Ry Harris-Foulkes estimate = -544.07728762 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -372.59415617 Ry hartree contribution = 250.22175973 Ry xc contribution = -138.17390574 Ry ewald contribution = -283.53032832 Ry smearing contrib. (-TS) = -0.00065712 Ry convergence has been achieved in 17 iterations Writing output data file CsSO3.save init_run : 9.39s CPU 6.04s WALL ( 1 calls) electrons : 422.56s CPU 320.16s WALL ( 1 calls) Called by init_run: wfcinit : 6.87s CPU 4.42s WALL ( 1 calls) potinit : 0.34s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 332.46s CPU 269.66s WALL ( 17 calls) sum_band : 68.90s CPU 35.90s WALL ( 17 calls) v_of_rho : 0.57s CPU 0.30s WALL ( 18 calls) v_h : 0.04s CPU 0.03s WALL ( 18 calls) v_xc : 0.53s CPU 0.27s WALL ( 18 calls) newd : 20.45s CPU 14.28s WALL ( 18 calls) mix_rho : 0.80s CPU 0.42s WALL ( 17 calls) Called by c_bands: init_us_2 : 1.64s CPU 0.85s WALL ( 315 calls) cegterg : 305.92s CPU 256.01s WALL ( 153 calls) Called by sum_band: sum_band:bec : 3.58s CPU 1.87s WALL ( 153 calls) addusdens : 2.74s CPU 1.77s WALL ( 17 calls) Called by *egterg: h_psi : 199.99s CPU 148.69s WALL ( 846 calls) s_psi : 12.28s CPU 12.35s WALL ( 846 calls) g_psi : 0.24s CPU 0.26s WALL ( 684 calls) cdiaghg : 62.23s CPU 62.47s WALL ( 837 calls) cegterg:over : 13.50s CPU 13.48s WALL ( 684 calls) cegterg:upda : 11.30s CPU 11.26s WALL ( 684 calls) cegterg:last : 4.18s CPU 4.20s WALL ( 165 calls) cdiaghg:chol : 2.39s CPU 2.50s WALL ( 837 calls) cdiaghg:inve : 2.02s CPU 2.00s WALL ( 837 calls) cdiaghg:para : 4.68s CPU 4.73s WALL ( 1674 calls) Called by h_psi: h_psi:vloc : 166.82s CPU 116.25s WALL ( 846 calls) h_psi:vnl : 32.06s CPU 31.65s WALL ( 846 calls) add_vuspsi : 16.42s CPU 16.42s WALL ( 846 calls) General routines calbec : 30.32s CPU 22.69s WALL ( 999 calls) fft : 2.52s CPU 1.34s WALL ( 542 calls) ffts : 0.48s CPU 0.27s WALL ( 140 calls) fftw : 203.48s CPU 133.79s WALL ( 321516 calls) interpolate : 0.92s CPU 0.50s WALL ( 140 calls) Parallel routines fft_scatter : 130.00s CPU 94.49s WALL ( 322198 calls) PWSCF : 7m22.56s CPU 5m38.59s WALL This run was terminated on: 4:10: 8 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=