Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:22:54 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), running on 36 processors 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 k-point group (pool) 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 66 41 11 2970 1474 221 Max 67 42 12 2975 1492 226 Sum 2377 1489 421 106995 53477 8073 bravais-lattice index = 14 lattice parameter (alat) = 9.7085 a.u. unit-cell volume = 1120.5563 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 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)= 9.708467 celldm(2)= 1.000000 celldm(3)= 1.224564 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.224564 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.816617 ) 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) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 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 =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2041542), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4083084), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.2041542), wk = 0.0800000 k( 6) = ( 0.0000000 0.2000000 -0.4083084), wk = 0.0400000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0400000 k( 8) = ( 0.0000000 0.4000000 0.2041542), wk = 0.0800000 k( 9) = ( 0.0000000 0.4000000 -0.4083084), wk = 0.0400000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0400000 k( 11) = ( 0.2000000 0.2000000 0.2041542), wk = 0.0800000 k( 12) = ( 0.2000000 0.2000000 -0.4083084), wk = 0.0400000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 14) = ( 0.2000000 0.4000000 0.2041542), wk = 0.1600000 k( 15) = ( 0.2000000 0.4000000 -0.4083084), wk = 0.0800000 k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0400000 k( 17) = ( 0.4000000 0.4000000 0.2041542), wk = 0.0800000 k( 18) = ( 0.4000000 0.4000000 -0.4083084), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0800000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0400000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0400000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0800000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0400000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0400000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0800000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.1600000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0800000 k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0400000 k( 17) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0800000 k( 18) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0400000 Dense grid: 106995 G-vectors FFT dimensions: ( 60, 60, 72) Smooth grid: 53477 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 376, 96) NL pseudopotentials 0.71 Mb ( 188, 248) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2974) G-vector shells 0.01 Mb ( 1389) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.20 Mb ( 376, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.73 Mb ( 248, 2, 96) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 79.94978, renormalised to 80.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 61.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.3 total cpu time spent up to now is 11.5 secs total energy = -519.23393206 Ry Harris-Foulkes estimate = -520.17563792 Ry estimated scf accuracy < 1.30343147 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-03, avg # of iterations = 4.8 total cpu time spent up to now is 18.3 secs total energy = -519.56820503 Ry Harris-Foulkes estimate = -520.08763163 Ry estimated scf accuracy < 1.03313853 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-03, avg # of iterations = 2.2 total cpu time spent up to now is 23.3 secs total energy = -519.78571813 Ry Harris-Foulkes estimate = -519.79158170 Ry estimated scf accuracy < 0.01388598 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 6.2 total cpu time spent up to now is 31.0 secs total energy = -519.78965235 Ry Harris-Foulkes estimate = -519.79249041 Ry estimated scf accuracy < 0.00696630 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-06, avg # of iterations = 2.0 total cpu time spent up to now is 35.9 secs total energy = -519.79086236 Ry Harris-Foulkes estimate = -519.79089447 Ry estimated scf accuracy < 0.00007254 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.07E-08, avg # of iterations = 3.7 total cpu time spent up to now is 41.9 secs total energy = -519.79087923 Ry Harris-Foulkes estimate = -519.79087976 Ry estimated scf accuracy < 0.00000816 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 2.0 total cpu time spent up to now is 46.7 secs total energy = -519.79088059 Ry Harris-Foulkes estimate = -519.79088029 Ry estimated scf accuracy < 0.00000027 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-10, avg # of iterations = 2.4 total cpu time spent up to now is 52.0 secs total energy = -519.79088065 Ry Harris-Foulkes estimate = -519.79088068 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-11, avg # of iterations = 2.0 total cpu time spent up to now is 56.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6703 PWs) bands (ev): -20.6391 -20.6391 -20.4326 -20.4326 -19.4955 -19.4955 -18.7341 -18.7341 -18.7328 -18.7328 -18.3451 -18.3451 -17.8643 -17.8643 -17.7325 -17.7325 -17.6703 -17.6703 -17.5897 -17.5897 -5.5453 -5.5453 -5.0839 -5.0839 -4.8640 -4.8640 -4.3585 -4.3585 -4.2608 -4.2608 -4.0981 -4.0981 -4.0680 -4.0680 -2.4012 -2.4012 -2.3980 -2.3980 -1.2275 -1.2275 -0.9189 -0.9189 -0.7005 -0.7005 -0.5897 -0.5897 -0.5793 -0.5793 -0.4818 -0.4818 0.2010 0.2010 0.3942 0.3942 0.8328 0.8328 0.9821 0.9821 1.0060 1.0060 1.1709 1.1709 1.2084 1.2084 1.2561 1.2561 1.2587 1.2587 1.4292 1.4292 1.6288 1.6288 1.6727 1.6727 1.6753 1.6753 1.9941 1.9941 2.0184 2.0184 9.3671 9.3671 11.1440 11.1440 12.0331 12.0331 12.6491 12.6491 13.2436 13.2436 13.7585 13.7586 13.7676 13.7676 14.0289 14.0289 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 0.0000 0.0000 0.0000 0.0000 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 0.2042 ( 6683 PWs) bands (ev): -20.6337 -20.6337 -20.4325 -20.4325 -19.5052 -19.5052 -18.7341 -18.7341 -18.7328 -18.7328 -18.3452 -18.3452 -17.8367 -17.8367 -17.7442 -17.7442 -17.6994 -17.6994 -17.5734 -17.5734 -5.5518 -5.5518 -5.0800 -5.0800 -4.8738 -4.8738 -4.3685 -4.3685 -4.2544 -4.2544 -4.0619 -4.0619 -4.0594 -4.0594 -2.4171 -2.4171 -2.4102 -2.4102 -1.2044 -1.2044 -1.1453 -1.1453 -0.5041 -0.5041 -0.4943 -0.4943 -0.4735 -0.4735 -0.3208 -0.3208 -0.1810 -0.1810 0.7460 0.7460 0.8276 0.8276 0.9393 0.9393 0.9634 0.9634 1.1412 1.1412 1.1676 1.1676 1.1878 1.1878 1.2075 1.2075 1.2484 1.2484 1.6036 1.6036 1.6475 1.6475 1.6827 1.6827 2.0567 2.0567 2.0707 2.0707 9.8130 9.8130 11.1810 11.1810 11.8967 11.8967 12.6077 12.6077 13.0405 13.0405 13.1505 13.1505 13.5899 13.5899 13.5957 13.5957 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4083 ( 6658 PWs) bands (ev): -20.6281 -20.6281 -20.4324 -20.4324 -19.5150 -19.5150 -18.7340 -18.7340 -18.7328 -18.7328 -18.3453 -18.3453 -17.7750 -17.7750 -17.7625 -17.7625 -17.7539 -17.7539 -17.5591 -17.5591 -5.5583 -5.5583 -5.0761 -5.0761 -4.8836 -4.8836 -4.3783 -4.3783 -4.2479 -4.2479 -4.0557 -4.0557 -4.0192 -4.0192 -2.4329 -2.4329 -2.4223 -2.4223 -1.2571 -1.2571 -1.1813 -1.1813 -0.4864 -0.4864 -0.3959 -0.3959 -0.3856 -0.3856 -0.3830 -0.3830 0.0455 0.0455 0.8222 0.8222 0.8382 0.8382 0.8535 0.8535 0.8794 0.8794 0.9190 0.9190 1.0879 1.0879 1.1174 1.1174 1.2361 1.2361 1.2929 1.2929 1.5788 1.5788 1.6139 1.6139 1.6884 1.6884 2.1059 2.1059 2.1132 2.1132 10.7897 10.7897 11.0393 11.0393 11.2164 11.2164 12.5669 12.5669 12.8559 12.8559 12.8665 12.8665 13.4567 13.4567 13.4605 13.4605 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 0.0000 0.0000 0.0000 0.0000 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 0.2000-0.0000 ( 6678 PWs) bands (ev): -20.6154 -20.6154 -20.4481 -20.4481 -19.4381 -19.4381 -18.8313 -18.8313 -18.6981 -18.6981 -18.3839 -18.3839 -17.8244 -17.8244 -17.7261 -17.7261 -17.6758 -17.6758 -17.6113 -17.6113 -5.4918 -5.4918 -5.1168 -5.1168 -4.7966 -4.7966 -4.3884 -4.3884 -4.2989 -4.2989 -4.1380 -4.1380 -3.9123 -3.9123 -2.6136 -2.6136 -2.2339 -2.2339 -1.0769 -1.0769 -0.8803 -0.8803 -0.6846 -0.6846 -0.5755 -0.5755 -0.5210 -0.5210 -0.4958 -0.4958 0.1585 0.1585 0.4291 0.4291 0.5365 0.5365 0.7804 0.7804 1.0272 1.0272 1.0906 1.0906 1.2514 1.2514 1.2586 1.2586 1.4284 1.4284 1.4772 1.4772 1.5540 1.5540 1.6156 1.6156 1.6306 1.6306 1.9729 1.9729 2.0129 2.0129 9.8013 9.8013 11.5051 11.5051 12.2360 12.2360 12.6289 12.6289 13.1621 13.1621 13.5697 13.5697 13.8551 13.8551 14.0817 14.0817 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 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.2042 ( 6684 PWs) bands (ev): -20.6110 -20.6110 -20.4479 -20.4479 -19.4456 -19.4456 -18.8302 -18.8302 -18.6981 -18.6981 -18.3840 -18.3840 -17.8053 -17.8053 -17.7462 -17.7462 -17.6977 -17.6977 -17.5882 -17.5882 -5.4945 -5.4945 -5.1140 -5.1140 -4.7978 -4.7978 -4.3927 -4.3927 -4.2948 -4.2948 -4.1348 -4.1348 -3.8896 -3.8896 -2.5942 -2.5942 -2.2472 -2.2472 -1.0647 -1.0647 -1.0546 -1.0546 -0.6904 -0.6904 -0.6277 -0.6277 -0.4116 -0.4116 -0.2394 -0.2394 -0.0098 -0.0098 0.5534 0.5534 0.6824 0.6824 0.7631 0.7631 0.9133 0.9133 1.0130 1.0130 1.1486 1.1486 1.2102 1.2102 1.4402 1.4402 1.4768 1.4768 1.5446 1.5446 1.5970 1.5970 1.6345 1.6345 2.0023 2.0023 2.0311 2.0311 10.2000 10.2000 11.5386 11.5386 12.1028 12.1028 12.6728 12.6728 13.0544 13.0544 13.2174 13.2174 13.4282 13.4283 13.6989 13.6989 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 0.0000 0.0000 0.0000 0.0000 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 0.2000-0.4083 ( 6668 PWs) bands (ev): -20.6065 -20.6065 -20.4477 -20.4477 -19.4531 -19.4531 -18.8290 -18.8290 -18.6980 -18.6980 -18.3841 -18.3841 -17.7690 -17.7690 -17.7614 -17.7614 -17.7366 -17.7366 -17.5698 -17.5698 -5.4972 -5.4972 -5.1112 -5.1112 -4.7993 -4.7993 -4.3968 -4.3968 -4.2905 -4.2905 -4.1316 -4.1316 -3.8651 -3.8651 -2.5748 -2.5748 -2.2605 -2.2605 -1.1774 -1.1774 -1.0300 -1.0300 -0.7164 -0.7164 -0.6898 -0.6898 -0.3198 -0.3198 -0.0355 -0.0355 0.0558 0.0558 0.5706 0.5706 0.6023 0.6023 0.7984 0.7984 0.8099 0.8099 1.0075 1.0075 1.0353 1.0353 1.1719 1.1719 1.4358 1.4358 1.4865 1.4865 1.5430 1.5430 1.5712 1.5712 1.6480 1.6480 1.9978 1.9978 2.0696 2.0696 11.1289 11.1289 11.2686 11.2686 11.5709 11.5709 12.7581 12.7581 12.9357 12.9357 12.9980 12.9980 13.1816 13.1816 13.5693 13.5693 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 0.0000 0.0000 0.0000 0.0000 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 0.4000-0.0000 ( 6700 PWs) bands (ev): -20.5572 -20.5572 -20.4931 -20.4931 -19.2771 -19.2771 -19.0503 -19.0503 -18.6039 -18.6039 -18.4839 -18.4839 -17.7453 -17.7453 -17.7098 -17.7098 -17.6906 -17.6906 -17.6684 -17.6684 -5.3569 -5.3569 -5.2126 -5.2126 -4.5985 -4.5985 -4.4181 -4.4181 -4.3815 -4.3815 -4.3353 -4.3353 -3.4908 -3.4908 -3.0313 -3.0313 -1.7825 -1.7825 -1.1899 -1.1899 -0.7699 -0.7699 -0.6791 -0.6791 -0.6340 -0.6340 -0.3483 -0.3483 -0.2506 -0.2506 0.1160 0.1160 0.1217 0.1217 0.2919 0.2919 0.5980 0.5980 0.8642 0.8642 1.0931 1.0931 1.1803 1.1803 1.2726 1.2726 1.3454 1.3454 1.5033 1.5033 1.5406 1.5406 1.6981 1.6981 1.7860 1.7860 1.8792 1.8792 1.9591 1.9591 10.8328 10.8328 11.9208 11.9208 12.5137 12.5137 12.8587 12.8587 13.3548 13.3548 13.5082 13.5082 13.5268 13.5268 13.9877 13.9879 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 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.2042 ( 6674 PWs) bands (ev): -20.5548 -20.5548 -20.4923 -20.4923 -19.2797 -19.2797 -19.0492 -19.0492 -18.6038 -18.6038 -18.4839 -18.4839 -17.7643 -17.7643 -17.7515 -17.7515 -17.6745 -17.6745 -17.6270 -17.6270 -5.3554 -5.3554 -5.2108 -5.2108 -4.5918 -4.5918 -4.4172 -4.4172 -4.3812 -4.3812 -4.3297 -4.3297 -3.4754 -3.4754 -2.9991 -2.9991 -1.7947 -1.7947 -1.2006 -1.2006 -0.9292 -0.9292 -0.8161 -0.8161 -0.6185 -0.6185 -0.2027 -0.2027 -0.1845 -0.1845 0.1564 0.1564 0.2006 0.2006 0.3275 0.3275 0.6038 0.6038 0.6842 0.6842 1.1304 1.1304 1.2200 1.2200 1.3148 1.3148 1.3888 1.3888 1.4817 1.4817 1.5037 1.5037 1.7069 1.7069 1.7366 1.7366 1.8745 1.8745 1.9220 1.9220 11.1348 11.1348 12.1034 12.1034 12.5424 12.5424 12.7102 12.7102 13.2007 13.2007 13.2888 13.2888 13.5186 13.5186 13.9594 13.9594 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 0.0000 0.0000 0.0000 0.0000 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 0.4000-0.4083 ( 6676 PWs) bands (ev): -20.5524 -20.5524 -20.4915 -20.4915 -19.2822 -19.2822 -19.0481 -19.0481 -18.6038 -18.6038 -18.4840 -18.4840 -17.7782 -17.7782 -17.7749 -17.7749 -17.6636 -17.6636 -17.6039 -17.6039 -5.3541 -5.3541 -5.2090 -5.2090 -4.5855 -4.5855 -4.4155 -4.4155 -4.3802 -4.3802 -4.3250 -4.3250 -3.4593 -3.4593 -2.9660 -2.9660 -1.8067 -1.8067 -1.2102 -1.2102 -1.0403 -1.0403 -0.9221 -0.9221 -0.6120 -0.6120 -0.1161 -0.1161 -0.1109 -0.1109 0.1827 0.1827 0.2355 0.2355 0.3595 0.3595 0.5818 0.5818 0.6681 0.6681 1.1468 1.1468 1.1624 1.1624 1.3585 1.3585 1.4088 1.4088 1.4559 1.4559 1.5820 1.5820 1.6131 1.6131 1.7414 1.7414 1.7859 1.7859 1.9499 1.9499 11.8340 11.8340 12.0262 12.0262 12.5390 12.5390 12.5547 12.5547 12.7582 12.7582 13.1540 13.1540 13.5194 13.5194 13.9088 13.9089 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2000-0.0000 ( 6693 PWs) bands (ev): -20.5952 -20.5952 -20.4597 -20.4597 -19.3828 -19.3828 -18.8342 -18.8342 -18.7473 -18.7473 -18.4281 -18.4281 -17.7933 -17.7933 -17.7208 -17.7208 -17.6801 -17.6801 -17.6277 -17.6277 -5.4718 -5.4718 -5.1589 -5.1589 -4.7213 -4.7213 -4.3926 -4.3926 -4.3908 -4.3908 -4.1105 -4.1105 -3.7432 -3.7432 -2.5752 -2.5752 -2.2900 -2.2900 -0.9465 -0.9465 -0.8797 -0.8797 -0.8401 -0.8401 -0.5264 -0.5264 -0.4688 -0.4688 -0.3731 -0.3731 0.1897 0.1897 0.3646 0.3646 0.4752 0.4752 0.7461 0.7461 0.8697 0.8697 1.0616 1.0616 1.2149 1.2149 1.2705 1.2705 1.3579 1.3579 1.3787 1.3787 1.5396 1.5396 1.5960 1.5960 1.7317 1.7317 1.9151 1.9151 2.0396 2.0396 10.1854 10.1854 11.6249 11.6249 12.6035 12.6035 12.8884 12.8884 12.8970 12.8970 13.2296 13.2296 13.6146 13.6146 14.1594 14.1594 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2000 0.2042 ( 6698 PWs) bands (ev): -20.5917 -20.5917 -20.4595 -20.4595 -19.3882 -19.3882 -18.8317 -18.8317 -18.7475 -18.7475 -18.4281 -18.4281 -17.7858 -17.7858 -17.7492 -17.7492 -17.6915 -17.6915 -17.5977 -17.5977 -5.4698 -5.4698 -5.1564 -5.1564 -4.7186 -4.7186 -4.3938 -4.3938 -4.3876 -4.3876 -4.1067 -4.1067 -3.7303 -3.7303 -2.5406 -2.5406 -2.2986 -2.2986 -0.9957 -0.9957 -0.9244 -0.9244 -0.8759 -0.8759 -0.5864 -0.5864 -0.5028 -0.5028 -0.1748 -0.1748 0.1642 0.1642 0.3103 0.3103 0.6816 0.6816 0.7615 0.7615 0.8703 0.8703 0.9964 0.9964 1.1322 1.1322 1.2109 1.2109 1.3055 1.3055 1.4376 1.4376 1.5543 1.5543 1.6080 1.6080 1.7216 1.7216 1.8954 1.8954 2.0424 2.0424 10.5284 10.5284 11.6234 11.6234 12.5283 12.5283 12.8969 12.8969 12.9264 12.9264 13.1206 13.1206 13.1916 13.1916 14.0142 14.0144 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2000-0.4083 ( 6680 PWs) bands (ev): -20.5880 -20.5880 -20.4593 -20.4593 -19.3936 -19.3936 -18.8291 -18.8291 -18.7478 -18.7478 -18.4280 -18.4280 -17.7758 -17.7758 -17.7691 -17.7691 -17.7053 -17.7053 -17.5762 -17.5762 -5.4680 -5.4680 -5.1539 -5.1539 -4.7160 -4.7160 -4.3949 -4.3949 -4.3847 -4.3847 -4.1030 -4.1030 -3.7158 -3.7158 -2.5050 -2.5050 -2.3073 -2.3073 -1.1040 -1.1040 -0.9035 -0.9035 -0.8657 -0.8657 -0.7079 -0.7079 -0.4826 -0.4826 0.0724 0.0724 0.1587 0.1587 0.2160 0.2160 0.7957 0.7957 0.8116 0.8116 0.8800 0.8800 0.9085 0.9085 1.0494 1.0494 1.2065 1.2065 1.2272 1.2272 1.4642 1.4642 1.5734 1.5734 1.6196 1.6196 1.7107 1.7107 1.8712 1.8712 2.0452 2.0452 11.2143 11.2143 11.4492 11.4492 12.0625 12.0625 12.8581 12.8581 12.9888 12.9888 13.0824 13.0824 13.0827 13.0827 13.7802 13.7802 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.4000-0.0000 ( 6680 PWs) bands (ev): -20.5464 -20.5464 -20.4945 -20.4945 -19.2284 -19.2284 -19.0142 -19.0142 -18.6704 -18.6704 -18.5401 -18.5401 -17.7312 -17.7312 -17.7075 -17.7075 -17.6919 -17.6919 -17.6714 -17.6714 -5.3915 -5.3915 -5.2670 -5.2670 -4.6037 -4.6037 -4.5169 -4.5169 -4.3217 -4.3217 -4.1686 -4.1686 -3.3373 -3.3373 -2.8917 -2.8917 -1.9212 -1.9212 -1.3627 -1.3627 -0.7244 -0.7244 -0.5844 -0.5844 -0.5674 -0.5674 -0.2757 -0.2757 -0.2345 -0.2345 0.0368 0.0368 0.2022 0.2022 0.3397 0.3397 0.6719 0.6719 0.8705 0.8705 0.9292 0.9292 0.9721 0.9721 1.2256 1.2256 1.3339 1.3339 1.4650 1.4650 1.5139 1.5139 1.5366 1.5366 1.7653 1.7653 1.9281 1.9281 2.0343 2.0343 11.1208 11.1208 12.0823 12.0823 12.1654 12.1654 12.9446 12.9446 12.9587 12.9587 13.0779 13.0779 13.4105 13.4105 13.5034 13.5034 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.4000 0.2042 ( 6697 PWs) bands (ev): -20.5446 -20.5446 -20.4939 -20.4939 -19.2294 -19.2294 -19.0121 -19.0121 -18.6701 -18.6701 -18.5398 -18.5398 -17.7648 -17.7648 -17.7562 -17.7562 -17.6626 -17.6626 -17.6245 -17.6245 -5.3861 -5.3861 -5.2634 -5.2634 -4.5947 -4.5947 -4.5107 -4.5107 -4.3206 -4.3206 -4.1658 -4.1658 -3.3273 -3.3273 -2.8621 -2.8621 -1.9215 -1.9215 -1.3585 -1.3585 -0.8636 -0.8636 -0.7349 -0.7349 -0.5254 -0.5254 -0.3422 -0.3422 -0.1556 -0.1556 -0.0402 -0.0402 0.3718 0.3718 0.4577 0.4577 0.6610 0.6610 0.8012 0.8012 0.9249 0.9249 1.0377 1.0377 1.3173 1.3173 1.3911 1.3911 1.4439 1.4439 1.4541 1.4541 1.5566 1.5566 1.7051 1.7051 1.8953 1.8953 1.9975 1.9975 11.3495 11.3495 12.0397 12.0397 12.2614 12.2614 12.8095 12.8095 12.9675 12.9675 13.0192 13.0192 13.5308 13.5308 13.6773 13.6773 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.4000-0.4083 ( 6698 PWs) bands (ev): -20.5427 -20.5427 -20.4933 -20.4933 -19.2304 -19.2304 -19.0099 -19.0099 -18.6697 -18.6697 -18.5394 -18.5394 -17.7855 -17.7855 -17.7827 -17.7827 -17.6461 -17.6461 -17.5999 -17.5999 -5.3807 -5.3807 -5.2598 -5.2598 -4.5855 -4.5855 -4.5044 -4.5044 -4.3196 -4.3196 -4.1632 -4.1632 -3.3167 -3.3167 -2.8313 -2.8313 -1.9209 -1.9209 -1.3516 -1.3516 -0.9699 -0.9699 -0.8471 -0.8471 -0.5103 -0.5103 -0.3893 -0.3893 -0.1700 -0.1700 -0.0515 -0.0515 0.4975 0.4975 0.6030 0.6030 0.6946 0.6946 0.7224 0.7224 0.9467 0.9467 1.0550 1.0550 1.3644 1.3644 1.3855 1.3855 1.4389 1.4389 1.4626 1.4626 1.5994 1.5994 1.6215 1.6215 1.8507 1.8507 1.9588 1.9588 11.7769 11.7769 11.8639 11.8639 12.3468 12.3468 12.7604 12.7604 12.8331 12.8331 13.0920 13.0920 13.6620 13.6620 13.8437 13.8437 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000-0.0000 ( 6724 PWs) bands (ev): -20.5228 -20.5228 -20.5029 -20.5029 -19.0979 -19.0979 -18.9709 -18.9709 -18.7692 -18.7692 -18.6729 -18.6729 -17.7048 -17.7048 -17.7019 -17.7019 -17.6959 -17.6959 -17.6832 -17.6832 -5.4146 -5.4146 -5.3640 -5.3640 -4.6260 -4.6260 -4.6062 -4.6062 -4.1380 -4.1380 -4.0651 -4.0651 -2.9639 -2.9639 -2.6859 -2.6859 -2.0828 -2.0828 -1.7561 -1.7561 -0.5918 -0.5918 -0.4460 -0.4460 -0.3725 -0.3725 -0.2919 -0.2919 -0.1717 -0.1717 -0.0836 -0.0836 0.3030 0.3030 0.3666 0.3666 0.5681 0.5681 0.6321 0.6321 0.9175 0.9175 1.0726 1.0726 1.1317 1.1317 1.2248 1.2248 1.2576 1.2576 1.4757 1.4757 1.4984 1.4984 1.5430 1.5430 2.0575 2.0575 2.0929 2.0929 11.6432 11.6432 12.0782 12.0782 12.1183 12.1183 12.5260 12.5260 12.5546 12.5546 12.5989 12.5989 13.3990 13.3990 13.6490 13.6490 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000 0.2042 ( 6690 PWs) bands (ev): -20.5219 -20.5219 -20.5025 -20.5025 -19.0956 -19.0956 -18.9661 -18.9661 -18.7699 -18.7699 -18.6724 -18.6724 -17.7674 -17.7674 -17.7647 -17.7647 -17.6391 -17.6391 -17.6250 -17.6250 -5.4062 -5.4062 -5.3573 -5.3573 -4.6125 -4.6125 -4.5943 -4.5943 -4.1357 -4.1357 -4.0618 -4.0618 -2.9558 -2.9558 -2.6606 -2.6606 -2.0811 -2.0811 -1.7452 -1.7452 -0.7245 -0.7245 -0.5734 -0.5734 -0.5475 -0.5475 -0.3507 -0.3507 -0.2374 -0.2374 -0.0036 -0.0036 0.5088 0.5088 0.5493 0.5493 0.5737 0.5737 0.6734 0.6734 0.8876 0.8876 1.1206 1.1206 1.1703 1.1703 1.2115 1.2115 1.2606 1.2606 1.4157 1.4157 1.5691 1.5691 1.5866 1.5866 1.9875 1.9875 2.0198 2.0198 11.6841 11.6841 12.0092 12.0092 12.1044 12.1044 12.2255 12.2255 12.6974 12.6974 12.7621 12.7621 13.8851 13.8851 14.0368 14.0368 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000-0.4083 ( 6706 PWs) bands (ev): -20.5210 -20.5210 -20.5020 -20.5020 -19.0934 -19.0934 -18.9612 -18.9612 -18.7706 -18.7706 -18.6718 -18.6718 -17.7970 -17.7970 -17.7958 -17.7958 -17.6153 -17.6153 -17.5987 -17.5987 -5.3979 -5.3979 -5.3506 -5.3506 -4.5987 -4.5987 -4.5823 -4.5823 -4.1334 -4.1334 -4.0585 -4.0585 -2.9470 -2.9470 -2.6332 -2.6332 -2.0795 -2.0795 -1.7328 -1.7328 -0.8285 -0.8285 -0.6849 -0.6849 -0.6617 -0.6617 -0.4837 -0.4837 -0.2156 -0.2156 0.0456 0.0456 0.5614 0.5614 0.6777 0.6777 0.7481 0.7481 0.7676 0.7676 0.8115 0.8115 1.0294 1.0294 1.1103 1.1103 1.3423 1.3423 1.3429 1.3429 1.3900 1.3900 1.5915 1.5915 1.6481 1.6481 1.8908 1.8908 1.9228 1.9228 11.7240 11.7240 11.8755 11.8755 12.0149 12.0149 12.1131 12.1131 13.1015 13.1015 13.1885 13.1885 14.0052 14.0052 14.1368 14.1368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4734 ev ! total energy = -519.79088066 Ry Harris-Foulkes estimate = -519.79088066 Ry estimated scf accuracy < 7.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -227.65089585 Ry hartree contribution = 160.88051412 Ry xc contribution = -121.83930286 Ry ewald contribution = -331.18119606 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file RbAlF4.save init_run : 1.92s CPU 2.01s WALL ( 1 calls) electrons : 51.88s CPU 52.52s WALL ( 1 calls) Called by init_run: wfcinit : 1.53s CPU 1.55s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 44.40s CPU 44.95s WALL ( 9 calls) sum_band : 6.43s CPU 6.49s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 1.03s CPU 1.07s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.14s WALL ( 342 calls) cegterg : 42.71s CPU 43.21s WALL ( 162 calls) Called by sum_band: sum_band:bec : 0.92s CPU 0.93s WALL ( 162 calls) addusdens : 0.76s CPU 0.78s WALL ( 9 calls) Called by *egterg: h_psi : 24.50s CPU 24.91s WALL ( 769 calls) s_psi : 2.57s CPU 2.60s WALL ( 769 calls) g_psi : 0.07s CPU 0.06s WALL ( 589 calls) cdiaghg : 11.57s CPU 11.80s WALL ( 751 calls) cegterg:over : 1.78s CPU 1.84s WALL ( 589 calls) cegterg:upda : 1.55s CPU 1.48s WALL ( 589 calls) cegterg:last : 0.50s CPU 0.53s WALL ( 162 calls) cdiaghg:chol : 0.64s CPU 0.70s WALL ( 751 calls) cdiaghg:inve : 0.56s CPU 0.53s WALL ( 751 calls) cdiaghg:para : 1.00s CPU 0.93s WALL ( 1502 calls) Called by h_psi: h_psi:vloc : 19.60s CPU 19.91s WALL ( 769 calls) h_psi:vnl : 4.80s CPU 4.89s WALL ( 769 calls) add_vuspsi : 2.51s CPU 2.52s WALL ( 769 calls) General routines calbec : 3.14s CPU 3.21s WALL ( 931 calls) fft : 0.10s CPU 0.12s WALL ( 294 calls) ffts : 0.02s CPU 0.02s WALL ( 76 calls) fftw : 21.69s CPU 21.98s WALL ( 205832 calls) interpolate : 0.05s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 7.28s CPU 7.42s WALL ( 206202 calls) PWSCF : 0m57.74s CPU 1m 3.24s WALL This run was terminated on: 19:23:57 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=