Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:31: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 122 120 32 10878 10659 1480 Max 123 121 33 10885 10687 1487 Sum 4401 4345 1173 391717 384333 53397 bravais-lattice index = 14 lattice parameter (alat) = 11.7637 a.u. unit-cell volume = 3976.2341 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 224.00 number of Kohn-Sham states= 268 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)= 11.763733 celldm(2)= 1.231273 celldm(3)= 1.983727 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.231273 0.000000 ) a(3) = ( 0.000000 0.000000 1.983727 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.812167 -0.000000 ) b(3) = ( 0.000000 0.000000 0.504102 ) PseudoPot. # 1 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. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Co 17.00 58.93320 Co( 1.00) Rb 9.00 85.46780 Rb( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6156367 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6156367 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,1,0] -C2 -2 180 deg rotation - cart. axis [0,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [0,1,0] E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.1680339), wk = 0.0555556 k( 3) = ( 0.0000000 0.2707224 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2707224 0.1680339), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.1680339), wk = 0.0555556 k( 7) = ( 0.2500000 0.2707224 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2707224 0.1680339), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.1680339), wk = 0.0555556 k( 11) = ( -0.5000000 0.2707224 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2707224 0.1680339), wk = 0.1111111 k( 13) = ( -0.2500000 0.0000000 0.1680339), wk = 0.0555556 k( 14) = ( -0.2500000 -0.2707224 0.1680339), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0555556 k( 7) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( -0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 14) = ( -0.2500000 -0.3333333 0.3333333), wk = 0.1111111 Dense grid: 391717 G-vectors FFT dimensions: ( 72, 90, 135) Smooth grid: 384333 G-vectors FFT dimensions: ( 72, 90, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 11.06 Mb ( 2704, 268) NL pseudopotentials 13.53 Mb ( 1352, 656) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.08 Mb ( 10882) G-vector shells 0.04 Mb ( 5440) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 44.23 Mb ( 2704, 1072) Each subspace H/S matrix 1.10 Mb ( 268, 268) Each matrix 5.37 Mb ( 656, 2, 268) Arrays for rho mixing 3.16 Mb ( 25920, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 223.72465, renormalised to 224.00000 Starting wfc are 336 randomized atomic wfcs total cpu time spent up to now is 26.3 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 total cpu time spent up to now is 117.6 secs total energy = -2089.68726570 Ry Harris-Foulkes estimate = -2096.06734028 Ry estimated scf accuracy < 7.91801928 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 5.1 total cpu time spent up to now is 222.4 secs total energy = -2084.43519908 Ry Harris-Foulkes estimate = -2102.69034471 Ry estimated scf accuracy < 60.67624366 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 4.0 total cpu time spent up to now is 307.5 secs total energy = -2091.18591324 Ry Harris-Foulkes estimate = -2095.25047514 Ry estimated scf accuracy < 28.60803484 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 3.0 total cpu time spent up to now is 370.7 secs total energy = -2093.74246935 Ry Harris-Foulkes estimate = -2094.33114890 Ry estimated scf accuracy < 10.23020207 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 1.0 total cpu time spent up to now is 425.4 secs total energy = -2094.01897051 Ry Harris-Foulkes estimate = -2094.60546686 Ry estimated scf accuracy < 11.60379432 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 1.0 total cpu time spent up to now is 479.2 secs total energy = -2093.90171880 Ry Harris-Foulkes estimate = -2094.08389914 Ry estimated scf accuracy < 7.37825247 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 1.0 total cpu time spent up to now is 533.0 secs total energy = -2093.97884387 Ry Harris-Foulkes estimate = -2094.07192362 Ry estimated scf accuracy < 7.34885998 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-03, avg # of iterations = 1.0 total cpu time spent up to now is 586.9 secs total energy = -2093.95166383 Ry Harris-Foulkes estimate = -2094.01647782 Ry estimated scf accuracy < 6.93714593 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-03, avg # of iterations = 1.0 total cpu time spent up to now is 640.6 secs total energy = -2093.93358022 Ry Harris-Foulkes estimate = -2093.97491583 Ry estimated scf accuracy < 3.47132510 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 1.0 total cpu time spent up to now is 695.0 secs total energy = -2093.95639569 Ry Harris-Foulkes estimate = -2093.96007358 Ry estimated scf accuracy < 0.23186228 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 1.1 total cpu time spent up to now is 749.2 secs total energy = -2093.95518993 Ry Harris-Foulkes estimate = -2093.95910663 Ry estimated scf accuracy < 0.33993551 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 1.0 total cpu time spent up to now is 803.0 secs total energy = -2093.95579187 Ry Harris-Foulkes estimate = -2093.95747708 Ry estimated scf accuracy < 0.01434713 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-06, avg # of iterations = 9.4 total cpu time spent up to now is 890.6 secs total energy = -2093.95552077 Ry Harris-Foulkes estimate = -2093.95828815 Ry estimated scf accuracy < 0.13111555 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-06, avg # of iterations = 1.0 total cpu time spent up to now is 944.3 secs total energy = -2093.95681150 Ry Harris-Foulkes estimate = -2093.95746847 Ry estimated scf accuracy < 0.05344679 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-06, avg # of iterations = 1.0 total cpu time spent up to now is 998.8 secs total energy = -2093.95713109 Ry Harris-Foulkes estimate = -2093.95725920 Ry estimated scf accuracy < 0.00093914 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-07, avg # of iterations = 3.2 total cpu time spent up to now is 1069.0 secs total energy = -2093.95713504 Ry Harris-Foulkes estimate = -2093.95740709 Ry estimated scf accuracy < 0.00331038 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-07, avg # of iterations = 2.3 total cpu time spent up to now is 1126.2 secs total energy = -2093.95720995 Ry Harris-Foulkes estimate = -2093.95722370 Ry estimated scf accuracy < 0.00008867 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-08, avg # of iterations = 4.0 total cpu time spent up to now is 1200.6 secs total energy = -2093.95725174 Ry Harris-Foulkes estimate = -2093.95725446 Ry estimated scf accuracy < 0.00002672 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 1.4 total cpu time spent up to now is 1255.3 secs total energy = -2093.95725177 Ry Harris-Foulkes estimate = -2093.95725415 Ry estimated scf accuracy < 0.00002755 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 1.1 total cpu time spent up to now is 1310.1 secs total energy = -2093.95725238 Ry Harris-Foulkes estimate = -2093.95725300 Ry estimated scf accuracy < 0.00001338 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-09, avg # of iterations = 1.1 total cpu time spent up to now is 1364.1 secs total energy = -2093.95725236 Ry Harris-Foulkes estimate = -2093.95725282 Ry estimated scf accuracy < 0.00000500 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1422.4 secs total energy = -2093.95725257 Ry Harris-Foulkes estimate = -2093.95725267 Ry estimated scf accuracy < 0.00000211 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1476.2 secs total energy = -2093.95725260 Ry Harris-Foulkes estimate = -2093.95725264 Ry estimated scf accuracy < 0.00000042 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-10, avg # of iterations = 1.1 total cpu time spent up to now is 1530.4 secs total energy = -2093.95725258 Ry Harris-Foulkes estimate = -2093.95725263 Ry estimated scf accuracy < 0.00000118 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-10, avg # of iterations = 1.7 total cpu time spent up to now is 1587.2 secs total energy = -2093.95725258 Ry Harris-Foulkes estimate = -2093.95725261 Ry estimated scf accuracy < 0.00000081 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-10, avg # of iterations = 1.1 total cpu time spent up to now is 1641.2 secs total energy = -2093.95725258 Ry Harris-Foulkes estimate = -2093.95725259 Ry estimated scf accuracy < 0.00000019 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-11, avg # of iterations = 2.2 total cpu time spent up to now is 1700.5 secs total energy = -2093.95725259 Ry Harris-Foulkes estimate = -2093.95725259 Ry estimated scf accuracy < 0.00000005 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-11, avg # of iterations = 2.6 total cpu time spent up to now is 1759.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 48103 PWs) bands (ev): -84.5318 -84.5318 -84.5317 -84.5317 -84.5316 -84.5316 -84.5313 -84.5313 -50.4829 -50.4829 -50.4828 -50.4828 -50.4825 -50.4825 -50.4825 -50.4825 -48.6636 -48.6636 -48.6635 -48.6635 -48.6632 -48.6632 -48.6631 -48.6631 -48.0154 -48.0154 -48.0153 -48.0153 -48.0150 -48.0150 -48.0149 -48.0149 -21.3892 -21.3892 -21.3813 -21.3813 -21.3777 -21.3777 -21.3755 -21.3755 -20.5338 -20.5338 -20.5318 -20.5318 -20.5212 -20.5212 -20.5121 -20.5121 -20.4963 -20.4963 -20.4844 -20.4844 -20.4778 -20.4778 -20.4660 -20.4660 -10.9665 -10.9665 -10.9399 -10.9399 -10.9185 -10.9185 -10.8734 -10.8734 -10.5674 -10.5674 -10.5648 -10.5648 -10.5250 -10.5250 -10.5193 -10.5193 -6.1896 -6.1896 -6.1814 -6.1814 -6.1706 -6.1706 -6.1586 -6.1586 -5.5842 -5.5842 -5.5676 -5.5676 -5.5576 -5.5576 -5.5094 -5.5094 -5.4662 -5.4662 -5.4204 -5.4204 -5.3240 -5.3240 -5.3170 -5.3170 -5.3144 -5.3144 -5.2515 -5.2515 -5.1411 -5.1411 -5.1078 -5.1078 -5.0925 -5.0925 -5.0274 -5.0274 -4.9900 -4.9900 -4.8846 -4.8846 -4.6575 -4.6575 -4.5505 -4.5505 -4.5337 -4.5337 -4.4974 -4.4974 -4.4655 -4.4655 -4.3920 -4.3920 -4.3369 -4.3369 -4.3345 -4.3345 -4.3186 -4.3186 -4.2824 -4.2824 -4.2678 -4.2678 -4.2033 -4.2033 -4.1376 -4.1376 -4.1345 -4.1345 -4.1142 -4.1142 -4.1031 -4.1031 1.9512 1.9512 1.9601 1.9601 2.0136 2.0136 2.0305 2.0305 2.8976 2.8976 3.1086 3.1086 3.1234 3.1234 3.1800 3.1800 3.2377 3.2377 3.2481 3.2481 3.2894 3.2894 3.3576 3.3576 3.6154 3.6154 3.7242 3.7242 3.8093 3.8093 3.8159 3.8159 3.8343 3.8343 3.8850 3.8850 3.9264 3.9264 3.9343 3.9343 3.9574 3.9574 3.9847 3.9847 4.0382 4.0382 4.0701 4.0701 5.2355 5.2355 5.5203 5.5203 5.7907 5.7907 5.8175 5.8175 6.4872 6.4872 6.5014 6.5014 6.5055 6.5055 6.5288 6.5288 6.6182 6.6182 6.6377 6.6377 6.6766 6.6766 6.6890 6.6890 6.9942 6.9942 7.1278 7.1278 7.1618 7.1618 7.1718 7.1718 7.1836 7.1836 7.1955 7.1955 7.2362 7.2362 7.2502 7.2502 8.3871 8.3871 8.6837 8.6837 8.7349 8.7349 9.0532 9.0532 9.2980 9.2980 9.3382 9.3382 9.4131 9.4131 9.9636 9.9636 9.9909 9.9909 10.0022 10.0022 10.0311 10.0311 10.2360 10.2360 10.5025 10.5025 10.5287 10.5287 10.6640 10.6640 10.7101 10.7101 10.7229 10.7229 10.8240 10.8240 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 0.9608 0.9608 0.6676 0.6676 0.4918 0.4918 0.2886 0.2886 0.1449 0.1449 0.0085 0.0085 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1680 ( 48066 PWs) bands (ev): -84.5318 -84.5318 -84.5315 -84.5315 -84.5314 -84.5314 -84.5313 -84.5313 -50.4828 -50.4828 -50.4828 -50.4828 -50.4825 -50.4825 -50.4824 -50.4824 -48.6636 -48.6636 -48.6635 -48.6635 -48.6632 -48.6632 -48.6631 -48.6631 -48.0154 -48.0154 -48.0153 -48.0153 -48.0150 -48.0150 -48.0149 -48.0149 -21.3877 -21.3877 -21.3840 -21.3840 -21.3765 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3.2203 3.2293 3.2293 3.2596 3.2596 3.2791 3.2791 3.3247 3.3247 3.6627 3.6627 3.7326 3.7326 3.7716 3.7716 3.7807 3.7807 3.8108 3.8108 3.8270 3.8270 3.9473 3.9473 3.9714 3.9714 3.9813 3.9813 4.0036 4.0036 4.0257 4.0257 4.0528 4.0528 5.3184 5.3184 5.4592 5.4592 5.7991 5.7991 5.8125 5.8125 6.4900 6.4900 6.4957 6.4957 6.5145 6.5145 6.5249 6.5249 6.6229 6.6229 6.6322 6.6322 6.6813 6.6813 6.6876 6.6876 7.0225 7.0225 7.0865 7.0865 7.1670 7.1670 7.1709 7.1709 7.1872 7.1872 7.1985 7.1985 7.2417 7.2417 7.2482 7.2482 8.3782 8.3782 8.4676 8.4676 8.9768 8.9768 9.0961 9.0961 9.1875 9.1875 9.2127 9.2127 9.6085 9.6085 9.8894 9.8894 10.0112 10.0112 10.0257 10.0257 10.1890 10.1890 10.3476 10.3476 10.3949 10.3949 10.5357 10.5357 10.6460 10.6683 10.6683 10.6805 10.6805 10.7651 10.7656 10.8174 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 0.9980 0.9980 0.5796 0.5796 0.5073 0.5073 0.2380 0.2380 0.1192 0.1192 0.0056 0.0056 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2707-0.0000 ( 48029 PWs) bands (ev): -84.5316 -84.5316 -84.5315 -84.5315 -84.5313 -84.5313 -84.5313 -84.5313 -50.4828 -50.4828 -50.4828 -50.4828 -50.4825 -50.4825 -50.4825 -50.4825 -48.6635 -48.6635 -48.6635 -48.6635 -48.6631 -48.6631 -48.6631 -48.6631 -48.0153 -48.0153 -48.0153 -48.0153 -48.0149 -48.0149 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2.0135 2.0135 3.0342 3.0342 3.1100 3.1100 3.1143 3.1143 3.2356 3.2356 3.2621 3.2621 3.2703 3.2703 3.2734 3.2734 3.2801 3.2801 3.6603 3.6603 3.6963 3.6963 3.7483 3.7483 3.8063 3.8063 3.8254 3.8254 3.8419 3.8419 3.8567 3.8567 3.8653 3.8653 3.9779 3.9779 4.0114 4.0114 4.0330 4.0330 4.0356 4.0356 5.5655 5.5655 5.6746 5.6746 5.8384 5.8384 5.8567 5.8567 6.5148 6.5148 6.5183 6.5183 6.5352 6.5352 6.5421 6.5421 6.6515 6.6515 6.6618 6.6618 6.6793 6.6793 6.6880 6.6880 7.0535 7.0535 7.1347 7.1347 7.1425 7.1425 7.1506 7.1506 7.1927 7.1927 7.2169 7.2169 7.2317 7.2317 7.2440 7.2440 8.2587 8.2587 8.3632 8.3632 8.3761 8.3761 8.4684 8.4684 9.2820 9.2820 9.4070 9.4070 9.4482 9.4482 9.8444 9.8444 10.0681 10.0681 10.1776 10.1776 10.3830 10.3830 10.3949 10.3949 10.4926 10.4926 10.5566 10.5566 10.6520 10.6520 10.6676 10.6676 10.8569 10.8569 10.8928 10.8928 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 0.9998 0.9998 0.9366 0.9366 0.8924 0.8924 0.8215 0.8215 0.1716 0.1716 0.0339 0.0339 0.0117 0.0117 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2707 0.1680 ( 48042 PWs) bands (ev): -84.5316 -84.5316 -84.5315 -84.5315 -84.5314 -84.5314 -84.5314 -84.5314 -50.4828 -50.4828 -50.4828 -50.4828 -50.4825 -50.4825 -50.4825 -50.4825 -48.6635 -48.6635 -48.6635 -48.6635 -48.6631 -48.6631 -48.6631 -48.6631 -48.0153 -48.0153 -48.0153 -48.0153 -48.0149 -48.0149 -48.0149 -48.0149 -21.3846 -21.3846 -21.3820 -21.3820 -21.3786 -21.3786 -21.3783 -21.3783 -20.5240 -20.5240 -20.5219 -20.5219 -20.5073 -20.5073 -20.5045 -20.5045 -20.5025 -20.5025 -20.5001 -20.5001 -20.4845 -20.4845 -20.4795 -20.4795 -10.9419 -10.9419 -10.9388 -10.9388 -10.9129 -10.9129 -10.9006 -10.9006 -10.5562 -10.5562 -10.5542 -10.5542 -10.5350 -10.5350 -10.5323 -10.5323 -6.1852 -6.1852 -6.1814 -6.1814 -6.1727 -6.1727 -6.1695 -6.1695 -5.5640 -5.5640 -5.5532 -5.5532 -5.5190 -5.5190 -5.5119 -5.5119 -5.4463 -5.4463 -5.4216 -5.4216 -5.3796 -5.3796 -5.3381 -5.3381 -5.2274 -5.2274 -5.2115 -5.2115 -5.1775 -5.1775 -5.1332 -5.1332 -5.0772 -5.0772 -5.0317 -5.0317 -4.9827 -4.9827 -4.9606 -4.9606 -4.5445 -4.5445 -4.5113 -4.5113 -4.4810 -4.4810 -4.4504 -4.4504 -4.4153 -4.4153 -4.4071 -4.4071 -4.3452 -4.3452 -4.3352 -4.3352 -4.3069 -4.3069 -4.2807 -4.2807 -4.2727 -4.2727 -4.2544 -4.2544 -4.2274 -4.2274 -4.2037 -4.2037 -4.1890 -4.1890 -4.1841 -4.1841 1.9747 1.9747 1.9793 1.9793 2.0030 2.0030 2.0094 2.0094 3.0466 3.0466 3.0780 3.0780 3.1507 3.1507 3.2040 3.2040 3.2461 3.2461 3.2498 3.2498 3.2964 3.2964 3.2981 3.2981 3.6871 3.6871 3.7188 3.7188 3.7325 3.7325 3.7870 3.7870 3.8171 3.8171 3.8356 3.8356 3.8541 3.8541 3.8844 3.8844 3.9749 3.9749 3.9948 3.9948 4.0259 4.0259 4.0499 4.0499 5.5957 5.5957 5.6502 5.6502 5.8437 5.8437 5.8532 5.8532 6.5157 6.5157 6.5221 6.5221 6.5347 6.5347 6.5386 6.5386 6.6540 6.6540 6.6600 6.6600 6.6806 6.6806 6.6855 6.6855 7.0721 7.0721 7.1125 7.1125 7.1419 7.1419 7.1470 7.1470 7.2001 7.2001 7.2155 7.2155 7.2286 7.2286 7.2429 7.2429 8.2392 8.2392 8.2887 8.2887 8.4304 8.4304 8.4819 8.4819 9.3088 9.3088 9.3889 9.3889 9.4856 9.4856 9.6840 9.6840 10.1413 10.1413 10.2130 10.2130 10.4724 10.4724 10.4914 10.4914 10.5499 10.5499 10.5763 10.5763 10.6111 10.6111 10.6549 10.6549 10.8005 10.8005 10.8867 10.8867 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 0.9993 0.9993 0.9869 0.9869 0.8972 0.8972 0.8567 0.8567 0.1076 0.1076 0.0374 0.0374 0.0146 0.0146 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 48041 PWs) bands (ev): -84.5316 -84.5316 -84.5315 -84.5315 -84.5315 -84.5315 -84.5312 -84.5312 -50.4828 -50.4828 -50.4828 -50.4828 -50.4825 -50.4825 -50.4824 -50.4824 -48.6635 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-4.2444 -4.1564 -4.1564 -4.1406 -4.1406 -4.1275 -4.1275 -4.1180 -4.1180 1.9573 1.9573 1.9645 1.9645 2.0173 2.0173 2.0252 2.0252 2.9649 2.9649 3.0893 3.0893 3.1288 3.1288 3.1552 3.1552 3.1680 3.1680 3.2545 3.2545 3.2661 3.2661 3.2962 3.2962 3.7015 3.7015 3.7433 3.7433 3.7589 3.7589 3.7911 3.7911 3.8139 3.8139 3.8851 3.8851 3.9046 3.9046 3.9432 3.9432 3.9998 3.9998 4.0329 4.0329 4.0597 4.0597 4.0771 4.0771 5.3898 5.3898 5.5960 5.5960 5.8213 5.8213 5.8619 5.8619 6.4757 6.4757 6.4849 6.4849 6.5002 6.5002 6.5178 6.5178 6.6128 6.6128 6.6223 6.6223 6.6756 6.6756 6.6833 6.6833 7.0350 7.0350 7.1035 7.1035 7.1270 7.1270 7.1806 7.1806 7.1880 7.1880 7.1919 7.1919 7.2469 7.2469 7.2552 7.2552 8.3167 8.3167 8.6375 8.6375 8.8514 8.8514 9.2019 9.2019 9.4032 9.4032 9.4143 9.4143 9.6410 9.6410 9.9464 9.9464 10.0539 10.0539 10.1632 10.1632 10.2020 10.2020 10.2219 10.2219 10.4825 10.4825 10.5051 10.5051 10.6546 10.6547 10.7006 10.7006 10.7679 10.7679 10.8057 10.8057 occupation numbers 1.0000 1.0000 1.0000 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10.3544 10.4572 10.4572 10.7424 10.7424 10.8881 10.8881 10.9050 10.9050 10.9837 10.9837 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 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0.2707 0.1680 ( 48022 PWs) bands (ev): -84.5315 -84.5315 -84.5314 -84.5314 -84.5313 -84.5313 -84.5313 -84.5313 -50.4828 -50.4828 -50.4828 -50.4828 -50.4825 -50.4825 -50.4824 -50.4824 -48.6635 -48.6635 -48.6635 -48.6635 -48.6631 -48.6631 -48.6631 -48.6631 -48.0153 -48.0153 -48.0153 -48.0153 -48.0149 -48.0149 -48.0149 -48.0149 -21.3825 -21.3825 -21.3804 -21.3804 -21.3780 -21.3780 -21.3774 -21.3774 -20.5237 -20.5237 -20.5208 -20.5208 -20.5103 -20.5103 -20.5062 -20.5062 -20.5021 -20.5021 -20.4985 -20.4985 -20.4868 -20.4868 -20.4823 -20.4823 -10.9435 -10.9435 -10.9400 -10.9400 -10.9200 -10.9200 -10.9100 -10.9100 -10.5513 -10.5513 -10.5496 -10.5496 -10.5314 -10.5314 -10.5293 -10.5293 -6.1821 -6.1821 -6.1771 -6.1771 -6.1689 -6.1689 -6.1624 -6.1624 -5.5846 -5.5846 -5.5614 -5.5614 -5.5416 -5.5416 -5.5071 -5.5071 -5.4599 -5.4599 -5.4327 -5.4327 -5.3872 -5.3872 -5.3587 -5.3587 -5.2065 -5.2065 -5.1739 -5.1739 -5.1619 -5.1619 -5.1260 -5.1260 -5.0666 -5.0666 -5.0357 -5.0357 -4.9751 -4.9751 -4.9656 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6.6713 6.6737 6.6737 7.0743 7.0743 7.0801 7.0801 7.1224 7.1224 7.1374 7.1374 7.1940 7.1940 7.1969 7.1969 7.2376 7.2376 7.2417 7.2417 8.4495 8.4495 8.4552 8.4552 8.7601 8.7601 8.7641 8.7641 9.5410 9.5410 9.5471 9.5471 9.7075 9.7075 9.7170 9.7170 9.8562 9.8562 9.8581 9.8581 10.1578 10.1578 10.1626 10.1626 10.5675 10.5675 10.5693 10.5693 10.7396 10.7396 10.7402 10.7402 10.9050 10.9050 10.9051 10.9051 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 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0.1323 0.1323 0.0076 0.0076 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.1680 ( 48054 PWs) bands (ev): -84.5317 -84.5317 -84.5316 -84.5316 -84.5314 -84.5314 -84.5312 -84.5312 -50.4828 -50.4828 -50.4828 -50.4828 -50.4825 -50.4825 -50.4824 -50.4824 -48.6636 -48.6636 -48.6635 -48.6635 -48.6631 -48.6631 -48.6631 -48.6631 -48.0154 -48.0154 -48.0153 -48.0153 -48.0150 -48.0150 -48.0149 -48.0149 -21.3848 -21.3848 -21.3818 -21.3818 -21.3761 -21.3761 -21.3758 -21.3758 -20.5343 -20.5343 -20.5317 -20.5317 -20.5218 -20.5218 -20.5175 -20.5175 -20.4917 -20.4917 -20.4872 -20.4872 -20.4749 -20.4749 -20.4705 -20.4705 -10.9608 -10.9608 -10.9507 -10.9507 -10.9107 -10.9107 -10.8939 -10.8939 -10.5612 -10.5612 -10.5599 -10.5599 -10.5216 -10.5216 -10.5195 -10.5195 -6.1865 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6.5039 6.5135 6.5135 6.6162 6.6162 6.6216 6.6216 6.6752 6.6752 6.6798 6.6798 7.0567 7.0567 7.0932 7.0932 7.1313 7.1313 7.1520 7.1520 7.1949 7.1949 7.1980 7.1980 7.2490 7.2490 7.2538 7.2538 8.3861 8.3861 8.5425 8.5425 8.9827 8.9827 9.2363 9.2363 9.2459 9.2459 9.3370 9.3370 9.7067 9.7067 9.8616 9.8616 10.1259 10.1259 10.2019 10.2019 10.2510 10.2510 10.3069 10.3069 10.5125 10.5125 10.5496 10.5496 10.6914 10.6914 10.7046 10.7046 10.7279 10.7279 10.7358 10.7358 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 0.9998 0.9998 0.9968 0.9968 0.9498 0.9498 0.8060 0.8060 0.1501 0.1501 0.1238 0.1238 0.0033 0.0033 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2500-0.2707 0.1680 ( 48022 PWs) bands (ev): -84.5315 -84.5315 -84.5315 -84.5315 -84.5313 -84.5313 -84.5312 -84.5312 -50.4828 -50.4828 -50.4827 -50.4827 -50.4825 -50.4825 -50.4824 -50.4824 -48.6635 -48.6635 -48.6635 -48.6635 -48.6631 -48.6631 -48.6631 -48.6631 -48.0153 -48.0153 -48.0153 -48.0153 -48.0149 -48.0149 -48.0149 -48.0149 -21.3825 -21.3825 -21.3804 -21.3804 -21.3780 -21.3780 -21.3774 -21.3774 -20.5237 -20.5237 -20.5208 -20.5208 -20.5103 -20.5103 -20.5062 -20.5062 -20.5021 -20.5021 -20.4985 -20.4985 -20.4868 -20.4868 -20.4823 -20.4823 -10.9435 -10.9435 -10.9400 -10.9400 -10.9200 -10.9200 -10.9100 -10.9100 -10.5513 -10.5513 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5.8553 5.8798 5.8798 6.5099 6.5099 6.5145 6.5145 6.5319 6.5319 6.5354 6.5354 6.6473 6.6473 6.6498 6.6498 6.6746 6.6746 6.6782 6.6782 7.0837 7.0837 7.1027 7.1027 7.1210 7.1210 7.1381 7.1381 7.1962 7.1962 7.2068 7.2068 7.2312 7.2312 7.2425 7.2425 8.2672 8.2672 8.4552 8.4552 8.5252 8.5252 8.7019 8.7019 9.2989 9.2989 9.4745 9.4745 9.5902 9.5902 9.6663 9.6663 10.0843 10.0843 10.1626 10.1626 10.2934 10.2934 10.3783 10.3783 10.4531 10.4531 10.5142 10.5142 10.6760 10.6760 10.7159 10.7159 10.8671 10.8671 10.8985 10.8985 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 0.9984 0.9984 0.9936 0.9936 0.9759 0.9759 0.9203 0.9203 0.1384 0.1384 0.0685 0.0685 0.0121 0.0121 0.0053 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.1713 ev ! total energy = -2093.95725259 Ry Harris-Foulkes estimate = -2093.95725259 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1395.64167305 Ry hartree contribution = 782.07452966 Ry xc contribution = -407.74419893 Ry ewald contribution = -1072.64291861 Ry smearing contrib. (-TS) = -0.00299167 Ry convergence has been achieved in 28 iterations Writing output data file Rb3CoO2.save init_run : 33.37s CPU 24.62s WALL ( 1 calls) electrons : 2399.68s CPU 1733.66s WALL ( 1 calls) Called by init_run: wfcinit : 30.90s CPU 22.90s WALL ( 1 calls) potinit : 0.32s CPU 0.29s WALL ( 1 calls) Called by electrons: c_bands : 1776.72s CPU 1407.59s WALL ( 28 calls) sum_band : 593.98s CPU 306.93s WALL ( 28 calls) v_of_rho : 1.12s CPU 0.58s WALL ( 29 calls) v_h : 0.10s CPU 0.04s WALL ( 29 calls) v_xc : 1.01s CPU 0.53s WALL ( 29 calls) newd : 25.27s CPU 16.04s WALL ( 29 calls) mix_rho : 1.89s CPU 0.98s WALL ( 28 calls) Called by c_bands: init_us_2 : 15.39s CPU 8.06s WALL ( 798 calls) cegterg : 1593.83s CPU 1311.82s WALL ( 392 calls) Called by sum_band: sum_band:bec : 23.80s CPU 12.07s WALL ( 392 calls) addusdens : 14.27s CPU 10.04s WALL ( 28 calls) Called by *egterg: h_psi : 1013.38s CPU 734.43s WALL ( 1291 calls) s_psi : 131.90s CPU 131.77s WALL ( 1291 calls) g_psi : 3.56s CPU 3.57s WALL ( 885 calls) cdiaghg : 144.33s CPU 146.40s WALL ( 1277 calls) cegterg:over : 99.70s CPU 99.58s WALL ( 885 calls) cegterg:upda : 79.67s CPU 82.92s WALL ( 885 calls) cegterg:last : 46.45s CPU 46.46s WALL ( 392 calls) cdiaghg:chol : 9.95s CPU 10.05s WALL ( 1277 calls) cdiaghg:inve : 7.31s CPU 7.54s WALL ( 1277 calls) cdiaghg:para : 14.72s CPU 14.80s WALL ( 2554 calls) Called by h_psi: h_psi:vloc : 742.38s CPU 464.63s WALL ( 1291 calls) h_psi:vnl : 260.84s CPU 260.81s WALL ( 1291 calls) add_vuspsi : 131.26s CPU 131.33s WALL ( 1291 calls) General routines calbec : 306.60s CPU 220.11s WALL ( 1683 calls) fft : 3.44s CPU 1.76s WALL ( 883 calls) ffts : 0.82s CPU 0.43s WALL ( 228 calls) fftw : 1033.66s CPU 596.92s WALL ( 1141844 calls) interpolate : 1.44s CPU 0.73s WALL ( 228 calls) Parallel routines fft_scatter : 232.20s CPU 178.79s WALL ( 1142955 calls) PWSCF : 40m57.15s CPU 30m12.42s WALL This run was terminated on: 1: 1:17 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=