Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:21:35 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized 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 112 71 18 5790 2899 402 Max 114 72 19 5792 2926 409 Sum 4059 2565 681 208467 104745 14635 bravais-lattice index = 14 lattice parameter (alat) = 11.7911 a.u. unit-cell volume = 2188.7979 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 11.791134 celldm(2)= 1.155090 celldm(3)= 1.155907 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 1.155090 0.000000 ) a(3) = ( 0.000000 0.000000 1.155907 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.865733 -0.000000 ) b(3) = ( 0.000000 0.000000 0.865121 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 F 7.00 18.99840 F( 1.00) Al 3.00 26.98150 Al( 1.00) Rb 9.00 85.46780 Rb( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) 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 ) ( 0.5779537 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5775450 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5775450 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5779537 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5779537 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5775450 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5775450 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5779537 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 8 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 0.2883737), wk = 0.0740741 k( 3) = ( 0.0000000 0.2885778 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2885778 0.2883737), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2883737), wk = 0.1481481 k( 7) = ( 0.3333333 0.2885778 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2885778 0.2883737), wk = 0.2962963 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 = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 208467 G-vectors FFT dimensions: ( 72, 80, 80) Smooth grid: 104745 G-vectors FFT dimensions: ( 54, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.12 Mb ( 722, 192) NL pseudopotentials 2.73 Mb ( 361, 496) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.04 Mb ( 5791) G-vector shells 0.02 Mb ( 2924) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.46 Mb ( 722, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 2.91 Mb ( 496, 2, 192) Arrays for rho mixing 2.11 Mb ( 17280, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 159.89955, renormalised to 160.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 4.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 total cpu time spent up to now is 21.4 secs total energy = -1038.44698710 Ry Harris-Foulkes estimate = -1040.31803795 Ry estimated scf accuracy < 2.59139465 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 4.2 total cpu time spent up to now is 34.2 secs total energy = -1039.10832313 Ry Harris-Foulkes estimate = -1040.13746100 Ry estimated scf accuracy < 2.04461221 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 2.0 total cpu time spent up to now is 44.2 secs total energy = -1039.54012900 Ry Harris-Foulkes estimate = -1039.55158465 Ry estimated scf accuracy < 0.02760607 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-05, avg # of iterations = 7.1 total cpu time spent up to now is 61.0 secs total energy = -1039.54775754 Ry Harris-Foulkes estimate = -1039.55337197 Ry estimated scf accuracy < 0.01376682 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.60E-06, avg # of iterations = 2.1 total cpu time spent up to now is 71.6 secs total energy = -1039.55016059 Ry Harris-Foulkes estimate = -1039.55021918 Ry estimated scf accuracy < 0.00013350 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-08, avg # of iterations = 3.2 total cpu time spent up to now is 83.2 secs total energy = -1039.55019315 Ry Harris-Foulkes estimate = -1039.55019353 Ry estimated scf accuracy < 0.00001423 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.90E-09, avg # of iterations = 2.0 total cpu time spent up to now is 92.6 secs total energy = -1039.55019552 Ry Harris-Foulkes estimate = -1039.55019497 Ry estimated scf accuracy < 0.00000056 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-10, avg # of iterations = 2.5 total cpu time spent up to now is 103.3 secs total energy = -1039.55019565 Ry Harris-Foulkes estimate = -1039.55019573 Ry estimated scf accuracy < 0.00000018 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-10, avg # of iterations = 2.0 total cpu time spent up to now is 113.0 secs total energy = -1039.55019567 Ry Harris-Foulkes estimate = -1039.55019568 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 2.0 total cpu time spent up to now is 122.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13143 PWs) bands (ev): -20.3091 -20.3091 -20.1809 -20.1809 -20.1267 -20.1267 -20.0654 -20.0654 -19.3520 -19.3520 -18.8767 -18.8767 -18.8207 -18.8207 -18.6819 -18.6819 -18.6334 -18.6334 -18.6332 -18.6332 -18.5796 -18.5796 -18.2250 -18.2250 -17.6172 -17.6172 -17.4769 -17.4769 -17.4731 -17.4731 -17.4596 -17.4596 -17.4480 -17.4480 -17.4345 -17.4345 -17.4197 -17.4197 -17.3524 -17.3524 -5.2247 -5.2247 -5.0982 -5.0982 -5.0649 -5.0649 -4.7345 -4.7345 -4.5536 -4.5536 -4.3278 -4.3278 -4.2998 -4.2998 -4.0320 -4.0320 -3.9137 -3.9137 -3.8843 -3.8843 -3.7227 -3.7227 -3.7033 -3.7033 -3.6978 -3.6978 -2.5804 -2.5804 -2.4890 -2.4890 -2.2536 -2.2536 -2.2012 -2.2012 -1.9059 -1.9059 -1.8178 -1.8178 -1.1239 -1.1239 -0.7678 -0.7678 -0.5857 -0.5857 -0.4420 -0.4420 -0.3948 -0.3948 -0.3558 -0.3558 -0.2845 -0.2845 -0.1821 -0.1821 -0.1556 -0.1556 -0.1056 -0.1056 -0.0072 -0.0072 0.0140 0.0140 0.4280 0.4280 0.5635 0.5635 0.5708 0.5708 0.6311 0.6311 0.6522 0.6522 0.7091 0.7091 0.8221 0.8221 1.1226 1.1226 1.1500 1.1500 1.2447 1.2447 1.2597 1.2597 1.2747 1.2747 1.3319 1.3319 1.4516 1.4516 1.5198 1.5198 1.5504 1.5504 1.5535 1.5535 1.5699 1.5699 1.6860 1.6860 1.6931 1.6931 1.7230 1.7230 1.7595 1.7595 1.7878 1.7878 1.9092 1.9092 1.9659 1.9659 2.1461 2.1461 2.2088 2.2088 2.2519 2.2519 2.3294 2.3294 9.6679 9.6679 11.4962 11.4962 12.1618 12.1618 12.1857 12.1857 12.4616 12.4616 12.6258 12.6258 12.7594 12.7594 12.8654 12.8654 12.9654 12.9654 13.0148 13.0148 13.5420 13.5420 13.6988 13.6988 13.7155 13.7155 14.2123 14.2123 14.3310 14.3310 14.4091 14.4091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2884 ( 13055 PWs) bands (ev): -20.2726 -20.2726 -20.2029 -20.2029 -20.1224 -20.1224 -20.0861 -20.0861 -19.2737 -19.2737 -19.0586 -19.0586 -18.8222 -18.8222 -18.7016 -18.7016 -18.6204 -18.6204 -18.5934 -18.5934 -18.4592 -18.4592 -18.2814 -18.2814 -17.5701 -17.5701 -17.4891 -17.4891 -17.4804 -17.4804 -17.4676 -17.4676 -17.4371 -17.4371 -17.4280 -17.4280 -17.4183 -17.4183 -17.3808 -17.3808 -5.1624 -5.1624 -5.0981 -5.0981 -4.9620 -4.9620 -4.7881 -4.7881 -4.4489 -4.4489 -4.3010 -4.3010 -4.2336 -4.2336 -4.0738 -4.0738 -4.0002 -4.0002 -3.9164 -3.9164 -3.7693 -3.7693 -3.7333 -3.7333 -3.6297 -3.6297 -3.0394 -3.0394 -2.5575 -2.5575 -2.4133 -2.4133 -2.1190 -2.1190 -1.9313 -1.9313 -1.3102 -1.3102 -0.9203 -0.9203 -0.7053 -0.7053 -0.6342 -0.6342 -0.5159 -0.5159 -0.4344 -0.4344 -0.3788 -0.3788 -0.3471 -0.3471 -0.3155 -0.3155 -0.2155 -0.2155 -0.0823 -0.0823 0.0805 0.0805 0.1442 0.1442 0.4040 0.4040 0.4837 0.4837 0.5092 0.5092 0.6586 0.6586 0.6867 0.6867 0.7996 0.7996 0.9264 0.9264 0.9395 0.9395 0.9579 0.9579 1.0628 1.0628 1.2873 1.2873 1.3550 1.3550 1.4092 1.4092 1.4750 1.4750 1.5226 1.5226 1.5422 1.5422 1.5538 1.5538 1.5922 1.5922 1.6421 1.6421 1.7468 1.7468 1.7551 1.7551 1.8246 1.8246 1.9024 1.9024 1.9233 1.9233 1.9849 1.9849 2.1601 2.1601 2.1831 2.1831 2.2018 2.2018 2.2270 2.2270 10.2608 10.2608 11.5523 11.5523 11.9174 11.9174 12.2813 12.2813 12.7483 12.7483 12.9346 12.9346 12.9828 12.9828 12.9994 12.9994 13.2793 13.2793 13.3096 13.3096 13.3284 13.3284 13.4005 13.4005 13.7436 13.7436 13.9329 13.9329 14.3319 14.3319 14.6432 14.6432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2886-0.0000 ( 13050 PWs) bands (ev): -20.2726 -20.2726 -20.2028 -20.2028 -20.1225 -20.1225 -20.0861 -20.0861 -19.2766 -19.2766 -19.0726 -19.0726 -18.7667 -18.7667 -18.6698 -18.6698 -18.6475 -18.6475 -18.6455 -18.6455 -18.4516 -18.4516 -18.2810 -18.2810 -17.5758 -17.5758 -17.5060 -17.5060 -17.4685 -17.4685 -17.4475 -17.4475 -17.4467 -17.4467 -17.4264 -17.4264 -17.4233 -17.4233 -17.3761 -17.3761 -5.1681 -5.1681 -5.1062 -5.1062 -4.9595 -4.9595 -4.7892 -4.7892 -4.4528 -4.4528 -4.3052 -4.3052 -4.2314 -4.2314 -4.0728 -4.0728 -4.0055 -4.0055 -3.9081 -3.9081 -3.7662 -3.7662 -3.7272 -3.7272 -3.6264 -3.6264 -3.0634 -3.0634 -2.4745 -2.4745 -2.3482 -2.3482 -2.1764 -2.1764 -2.0028 -2.0028 -1.2978 -1.2978 -0.9149 -0.9149 -0.7078 -0.7078 -0.6441 -0.6441 -0.5579 -0.5579 -0.4049 -0.4049 -0.3965 -0.3965 -0.3225 -0.3225 -0.2965 -0.2965 -0.2087 -0.2087 -0.1744 -0.1744 0.0412 0.0412 0.2186 0.2186 0.4048 0.4048 0.4888 0.4888 0.5613 0.5613 0.6362 0.6362 0.6817 0.6817 0.8518 0.8518 0.9431 0.9431 0.9518 0.9518 1.0029 1.0029 1.0793 1.0793 1.2093 1.2093 1.2356 1.2356 1.4550 1.4550 1.4704 1.4704 1.4798 1.4798 1.5248 1.5248 1.6320 1.6320 1.6618 1.6618 1.7064 1.7064 1.7444 1.7444 1.7685 1.7685 1.8050 1.8050 1.8421 1.8421 1.8637 1.8637 1.9434 1.9434 2.1145 2.1145 2.1238 2.1238 2.2697 2.2697 2.3074 2.3074 10.2702 10.2702 11.5899 11.5899 11.8475 11.8475 12.1946 12.1946 12.6265 12.6265 12.8045 12.8045 13.0471 13.0471 13.1187 13.1187 13.1728 13.1728 13.1809 13.1809 13.5117 13.5117 13.5921 13.5921 13.6838 13.6838 13.7933 13.7933 14.3024 14.3024 14.6179 14.6180 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2886 0.2884 ( 13057 PWs) bands (ev): -20.2409 -20.2409 -20.1939 -20.1939 -20.1406 -20.1406 -20.1103 -20.1103 -19.2013 -19.2013 -19.0084 -19.0084 -18.9959 -18.9959 -18.8401 -18.8401 -18.5129 -18.5129 -18.4677 -18.4677 -18.4611 -18.4611 -18.3240 -18.3240 -17.5410 -17.5410 -17.4939 -17.4939 -17.4653 -17.4653 -17.4582 -17.4582 -17.4509 -17.4509 -17.4404 -17.4404 -17.4190 -17.4190 -17.4001 -17.4001 -5.0804 -5.0804 -5.0049 -5.0049 -4.9652 -4.9652 -4.8296 -4.8296 -4.3631 -4.3631 -4.2310 -4.2310 -4.2188 -4.2188 -4.0969 -4.0969 -4.0142 -4.0142 -3.9421 -3.9421 -3.9319 -3.9319 -3.9107 -3.9107 -3.4364 -3.4364 -2.9837 -2.9837 -2.9565 -2.9565 -2.7145 -2.7145 -1.8052 -1.8052 -1.4719 -1.4719 -1.4362 -1.4362 -0.8732 -0.8732 -0.7083 -0.7083 -0.6479 -0.6479 -0.5046 -0.5046 -0.4776 -0.4776 -0.4269 -0.4269 -0.2839 -0.2839 -0.2131 -0.2131 -0.1545 -0.1545 -0.1522 -0.1522 0.0398 0.0398 0.1002 0.1002 0.3442 0.3442 0.3577 0.3577 0.4138 0.4138 0.4696 0.4696 0.5923 0.5923 0.7638 0.7638 0.9981 0.9981 1.0272 1.0272 1.0836 1.0836 1.1425 1.1425 1.1995 1.1995 1.2214 1.2214 1.4083 1.4083 1.4670 1.4670 1.5163 1.5163 1.5271 1.5271 1.6477 1.6477 1.7006 1.7006 1.7578 1.7578 1.7860 1.7860 1.8295 1.8295 1.8413 1.8413 1.8956 1.8956 1.9560 1.9560 1.9646 1.9646 2.1024 2.1024 2.1277 2.1277 2.2134 2.2134 2.2144 2.2144 10.7658 10.7658 11.8309 11.8309 11.9682 11.9682 12.4343 12.4343 12.4970 12.4970 12.8915 12.8915 12.9134 12.9134 12.9245 12.9245 13.4800 13.4800 13.5319 13.5319 13.6815 13.6815 13.7637 13.7637 13.7942 13.7942 14.0048 14.0048 14.2940 14.2940 14.6304 14.6305 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 13070 PWs) bands (ev): -20.2946 -20.2946 -20.1809 -20.1809 -20.1253 -20.1253 -20.0651 -20.0651 -19.3763 -19.3763 -18.8693 -18.8693 -18.8132 -18.8132 -18.6830 -18.6830 -18.6342 -18.6342 -18.6340 -18.6340 -18.5796 -18.5796 -18.2249 -18.2249 -17.5690 -17.5690 -17.5534 -17.5534 -17.5274 -17.5274 -17.4908 -17.4908 -17.4702 -17.4702 -17.3883 -17.3883 -17.3628 -17.3628 -17.3289 -17.3289 -5.2374 -5.2374 -5.0825 -5.0825 -5.0493 -5.0493 -4.7278 -4.7278 -4.5732 -4.5732 -4.3009 -4.3009 -4.2737 -4.2737 -4.0513 -4.0513 -3.9032 -3.9032 -3.8284 -3.8284 -3.7103 -3.7103 -3.6959 -3.6959 -3.6907 -3.6907 -2.5624 -2.5624 -2.4576 -2.4576 -2.2842 -2.2842 -2.2301 -2.2301 -1.9062 -1.9062 -1.8114 -1.8114 -1.0865 -1.0865 -1.0144 -1.0144 -0.5150 -0.5150 -0.4635 -0.4635 -0.4142 -0.4142 -0.3950 -0.3950 -0.3635 -0.3635 -0.2725 -0.2725 -0.2297 -0.2297 -0.0246 -0.0246 0.0196 0.0196 0.0992 0.0992 0.1198 0.1198 0.6395 0.6395 0.7006 0.7006 0.8461 0.8461 0.8532 0.8532 0.8754 0.8754 1.0294 1.0294 1.0642 1.0642 1.0944 1.0944 1.1519 1.1519 1.1686 1.1686 1.2726 1.2726 1.3426 1.3426 1.4244 1.4244 1.4660 1.4660 1.4707 1.4707 1.5125 1.5125 1.5335 1.5335 1.5731 1.5731 1.5997 1.5997 1.7278 1.7278 1.8583 1.8583 1.8834 1.8834 1.9039 1.9039 1.9061 1.9061 2.1202 2.1202 2.2067 2.2067 2.2462 2.2462 2.3383 2.3383 10.4403 10.4403 11.5451 11.5451 11.9634 11.9634 12.1484 12.1484 12.2077 12.2077 12.2783 12.2783 12.3993 12.3993 12.9485 12.9485 13.0835 13.0835 13.3518 13.3518 13.4487 13.4487 13.5708 13.5708 13.6346 13.6346 13.9304 13.9304 14.6700 14.6700 14.8611 14.8617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.2884 ( 13062 PWs) bands (ev): -20.2620 -20.2620 -20.1997 -20.1997 -20.1211 -20.1211 -20.0855 -20.0855 -19.2912 -19.2912 -19.0621 -19.0621 -18.8162 -18.8162 -18.6996 -18.6996 -18.6212 -18.6212 -18.5937 -18.5937 -18.4576 -18.4576 -18.2813 -18.2813 -17.5471 -17.5471 -17.5371 -17.5371 -17.5265 -17.5265 -17.5060 -17.5060 -17.4511 -17.4511 -17.3923 -17.3923 -17.3746 -17.3746 -17.3452 -17.3452 -5.1647 -5.1647 -5.0864 -5.0864 -4.9514 -4.9514 -4.7831 -4.7831 -4.4505 -4.4505 -4.2831 -4.2831 -4.2157 -4.2157 -4.0788 -4.0788 -3.9957 -3.9957 -3.9160 -3.9160 -3.7614 -3.7614 -3.7323 -3.7323 -3.6004 -3.6004 -3.0308 -3.0308 -2.5055 -2.5055 -2.3728 -2.3728 -2.1410 -2.1410 -1.9356 -1.9356 -1.2943 -1.2943 -0.9136 -0.9136 -0.8757 -0.8757 -0.6896 -0.6896 -0.6362 -0.6362 -0.4590 -0.4590 -0.4322 -0.4322 -0.4263 -0.4263 -0.3426 -0.3426 -0.2362 -0.2362 -0.0854 -0.0854 0.1141 0.1141 0.1954 0.1954 0.3138 0.3138 0.5080 0.5080 0.7476 0.7476 0.7884 0.7884 0.8097 0.8097 0.9309 0.9309 0.9624 0.9624 0.9866 0.9866 1.0105 1.0105 1.0594 1.0594 1.1183 1.1183 1.2430 1.2430 1.3207 1.3207 1.4819 1.4819 1.4872 1.4872 1.5045 1.5045 1.5564 1.5564 1.6196 1.6196 1.6474 1.6474 1.7562 1.7562 1.7982 1.7982 1.8491 1.8491 1.8863 1.8863 1.9049 1.9049 1.9165 1.9165 2.1232 2.1232 2.1749 2.1749 2.1997 2.1997 2.2208 2.2208 10.8997 10.8997 11.7708 11.7708 11.9331 11.9331 12.1971 12.1971 12.4536 12.4536 12.5821 12.5821 12.9734 12.9734 13.1958 13.1958 13.2346 13.2346 13.3425 13.3425 13.3675 13.3675 13.4794 13.4794 13.5020 13.5020 14.1553 14.1553 14.2169 14.2169 14.3111 14.3111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2886-0.0000 ( 13067 PWs) bands (ev): -20.2620 -20.2620 -20.1997 -20.1997 -20.1210 -20.1210 -20.0855 -20.0855 -19.2942 -19.2942 -19.0761 -19.0761 -18.7606 -18.7606 -18.6706 -18.6706 -18.6466 -18.6466 -18.6446 -18.6446 -18.4501 -18.4501 -18.2807 -18.2807 -17.5547 -17.5547 -17.5412 -17.5412 -17.5166 -17.5166 -17.4982 -17.4982 -17.4600 -17.4600 -17.4125 -17.4125 -17.3567 -17.3567 -17.3396 -17.3396 -5.1685 -5.1685 -5.0906 -5.0906 -4.9525 -4.9525 -4.7852 -4.7852 -4.4527 -4.4527 -4.2824 -4.2824 -4.2201 -4.2201 -4.0760 -4.0760 -4.0019 -4.0019 -3.9073 -3.9073 -3.7527 -3.7527 -3.7228 -3.7228 -3.6081 -3.6081 -3.0620 -3.0620 -2.4147 -2.4147 -2.3076 -2.3076 -2.2003 -2.2003 -2.0120 -2.0120 -1.2791 -1.2791 -0.9045 -0.9045 -0.8751 -0.8751 -0.6838 -0.6838 -0.6437 -0.6437 -0.4543 -0.4543 -0.4269 -0.4269 -0.3992 -0.3992 -0.3364 -0.3364 -0.3145 -0.3145 -0.0822 -0.0822 0.1142 0.1142 0.1598 0.1598 0.3283 0.3283 0.5288 0.5288 0.7727 0.7727 0.8178 0.8178 0.8397 0.8397 0.9447 0.9447 0.9575 0.9575 0.9800 0.9800 1.0298 1.0298 1.0601 1.0601 1.0923 1.0923 1.1591 1.1591 1.4057 1.4057 1.4359 1.4359 1.4954 1.4954 1.5109 1.5109 1.5886 1.5886 1.6174 1.6174 1.6504 1.6504 1.7298 1.7298 1.7955 1.7955 1.8152 1.8152 1.8757 1.8757 1.8865 1.8865 1.8970 1.8970 2.0949 2.0949 2.1418 2.1418 2.2334 2.2334 2.3022 2.3022 10.9138 10.9138 11.8171 11.8171 11.8461 11.8461 12.1020 12.1020 12.3554 12.3554 12.7078 12.7078 12.9300 12.9300 13.1288 13.1288 13.2381 13.2381 13.2862 13.2862 13.4918 13.4918 13.5160 13.5160 13.6581 13.6581 13.8807 13.8807 14.0814 14.0814 14.4314 14.4315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2886 0.2884 ( 13053 PWs) bands (ev): -20.2332 -20.2332 -20.1914 -20.1914 -20.1371 -20.1371 -20.1087 -20.1087 -19.2137 -19.2137 -19.0107 -19.0107 -18.9972 -18.9972 -18.8392 -18.8392 -18.5129 -18.5129 -18.4667 -18.4667 -18.4603 -18.4603 -18.3238 -18.3238 -17.5421 -17.5421 -17.5328 -17.5328 -17.5204 -17.5204 -17.5093 -17.5093 -17.4353 -17.4353 -17.3957 -17.3957 -17.3818 -17.3818 -17.3586 -17.3586 -5.0800 -5.0800 -4.9981 -4.9981 -4.9579 -4.9579 -4.8266 -4.8266 -4.3537 -4.3537 -4.2197 -4.2197 -4.2069 -4.2069 -4.0989 -4.0989 -4.0128 -4.0128 -3.9388 -3.9388 -3.9306 -3.9306 -3.9046 -3.9046 -3.4146 -3.4146 -2.9500 -2.9500 -2.9236 -2.9236 -2.6567 -2.6567 -1.8329 -1.8329 -1.4766 -1.4766 -1.4432 -1.4432 -0.8889 -0.8889 -0.8432 -0.8432 -0.7139 -0.7139 -0.6860 -0.6860 -0.6687 -0.6687 -0.5880 -0.5880 -0.2124 -0.2124 -0.1445 -0.1445 -0.0530 -0.0530 -0.0338 -0.0338 -0.0208 -0.0208 0.1338 0.1338 0.3930 0.3930 0.4249 0.4249 0.6027 0.6027 0.6513 0.6513 0.6589 0.6589 0.8437 0.8437 0.8587 0.8587 0.9020 0.9020 0.9267 0.9267 1.1969 1.1969 1.2187 1.2187 1.2401 1.2401 1.3947 1.3947 1.5168 1.5168 1.5751 1.5751 1.5886 1.5886 1.6207 1.6207 1.7265 1.7265 1.7438 1.7438 1.7579 1.7579 1.7957 1.7957 1.8359 1.8359 1.8554 1.8554 1.8947 1.8947 1.9288 1.9288 2.1090 2.1090 2.1143 2.1143 2.1697 2.1697 2.2089 2.2089 11.3318 11.3318 12.1176 12.1176 12.1927 12.1927 12.4912 12.4912 12.5861 12.5861 12.7215 12.7215 12.8066 12.8066 12.8495 12.8495 13.3897 13.3897 13.4567 13.4567 13.5575 13.5575 13.5919 13.5920 13.7890 13.7890 14.0239 14.0239 14.2383 14.2383 14.4108 14.4109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.0826 ev ! total energy = -1039.55019567 Ry Harris-Foulkes estimate = -1039.55019567 Ry estimated scf accuracy < 2.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -442.23223257 Ry hartree contribution = 316.57043290 Ry xc contribution = -243.72841773 Ry ewald contribution = -670.15997827 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file RbAlF4.save init_run : 7.38s CPU 4.56s WALL ( 1 calls) electrons : 158.40s CPU 115.23s WALL ( 1 calls) Called by init_run: wfcinit : 5.19s CPU 3.25s WALL ( 1 calls) potinit : 0.38s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 123.53s CPU 96.03s WALL ( 10 calls) sum_band : 26.62s CPU 14.31s WALL ( 10 calls) v_of_rho : 0.26s CPU 0.14s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.25s CPU 0.13s WALL ( 11 calls) newd : 8.01s CPU 4.74s WALL ( 11 calls) mix_rho : 0.42s CPU 0.23s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.60s CPU 0.31s WALL ( 168 calls) cegterg : 116.71s CPU 92.48s WALL ( 80 calls) Called by sum_band: sum_band:bec : 3.37s CPU 1.69s WALL ( 80 calls) addusdens : 4.09s CPU 2.67s WALL ( 10 calls) Called by *egterg: h_psi : 67.30s CPU 44.70s WALL ( 362 calls) s_psi : 10.40s CPU 8.54s WALL ( 362 calls) g_psi : 0.12s CPU 0.13s WALL ( 274 calls) cdiaghg : 24.98s CPU 25.26s WALL ( 354 calls) cegterg:over : 5.77s CPU 5.66s WALL ( 274 calls) cegterg:upda : 4.25s CPU 4.25s WALL ( 274 calls) cegterg:last : 1.73s CPU 1.74s WALL ( 80 calls) cdiaghg:chol : 1.53s CPU 1.68s WALL ( 354 calls) cdiaghg:inve : 1.25s CPU 1.23s WALL ( 354 calls) cdiaghg:para : 2.40s CPU 2.41s WALL ( 708 calls) Called by h_psi: h_psi:vloc : 45.20s CPU 28.38s WALL ( 362 calls) h_psi:vnl : 21.64s CPU 15.97s WALL ( 362 calls) add_vuspsi : 10.56s CPU 8.03s WALL ( 362 calls) General routines calbec : 17.89s CPU 11.38s WALL ( 442 calls) fft : 0.87s CPU 0.45s WALL ( 325 calls) ffts : 0.07s CPU 0.04s WALL ( 84 calls) fftw : 50.64s CPU 30.48s WALL ( 201780 calls) interpolate : 0.19s CPU 0.11s WALL ( 84 calls) Parallel routines fft_scatter : 22.57s CPU 15.15s WALL ( 202189 calls) PWSCF : 2m51.13s CPU 2m 7.71s WALL This run was terminated on: 20:23:42 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=