Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 0:25 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 71 71 20 2403 2403 346 Max 72 72 21 2408 2408 349 Sum 2587 2587 721 86601 86601 12507 bravais-lattice index = 14 lattice parameter (alat) = 10.8383 a.u. unit-cell volume = 896.5335 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.838334 celldm(2)= 1.000000 celldm(3)= 0.813108 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.813108 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.229849 ) 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) Ti 12.00 47.86700 Ti( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2459698), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4919395), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2459698), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4919395), wk = 0.0480000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2459698), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 0.4919395), wk = 0.0480000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2459698), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4919395), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2459698), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4919395), wk = 0.0960000 k( 16) = ( 0.0000000 0.2309401 -0.2459698), wk = 0.0480000 k( 17) = ( 0.0000000 0.2309401 -0.4919395), wk = 0.0480000 k( 18) = ( 0.0000000 0.4618802 -0.2459698), wk = 0.0480000 k( 19) = ( 0.0000000 0.4618802 -0.4919395), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 k( 16) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 17) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 18) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 19) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 86601 G-vectors FFT dimensions: ( 64, 64, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 602, 86) NL pseudopotentials 0.85 Mb ( 301, 186) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2406) G-vector shells 0.01 Mb ( 1069) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.16 Mb ( 602, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.49 Mb ( 186, 2, 86) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 71.85040, renormalised to 72.00000 Starting wfc are 80 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 3.7 secs per-process dynamical memory: 50.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 15.5 secs total energy = -525.68352002 Ry Harris-Foulkes estimate = -526.78842233 Ry estimated scf accuracy < 1.40926157 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 2.7 total cpu time spent up to now is 23.1 secs total energy = -524.46271274 Ry Harris-Foulkes estimate = -527.46666162 Ry estimated scf accuracy < 9.58240657 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 2.4 total cpu time spent up to now is 30.4 secs total energy = -526.40594878 Ry Harris-Foulkes estimate = -526.51153651 Ry estimated scf accuracy < 0.36122017 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-04, avg # of iterations = 2.9 total cpu time spent up to now is 36.3 secs total energy = -526.37986005 Ry Harris-Foulkes estimate = -526.42648570 Ry estimated scf accuracy < 0.12153911 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 3.1 total cpu time spent up to now is 42.5 secs total energy = -526.39571637 Ry Harris-Foulkes estimate = -526.39661537 Ry estimated scf accuracy < 0.00177549 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-06, avg # of iterations = 7.4 total cpu time spent up to now is 52.7 secs total energy = -526.39633644 Ry Harris-Foulkes estimate = -526.39651824 Ry estimated scf accuracy < 0.00037009 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-07, avg # of iterations = 2.0 total cpu time spent up to now is 58.6 secs total energy = -526.39642521 Ry Harris-Foulkes estimate = -526.39643105 Ry estimated scf accuracy < 0.00001769 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-08, avg # of iterations = 1.8 total cpu time spent up to now is 64.2 secs total energy = -526.39642750 Ry Harris-Foulkes estimate = -526.39642773 Ry estimated scf accuracy < 0.00000048 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-10, avg # of iterations = 3.0 total cpu time spent up to now is 71.8 secs total energy = -526.39642771 Ry Harris-Foulkes estimate = -526.39642773 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.02E-11, avg # of iterations = 1.0 total cpu time spent up to now is 77.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10825 PWs) bands (ev): -53.3719 -53.3719 -30.1931 -30.1931 -29.5695 -29.5695 -29.5438 -29.5438 -23.9581 -23.9581 -23.9067 -23.9067 -18.4830 -18.4830 -18.0688 -18.0688 -18.0687 -18.0687 -17.7533 -17.7533 -17.7291 -17.7291 -17.6834 -17.6834 -7.7197 -7.7197 -7.5517 -7.5517 -7.4860 -7.4860 -7.4237 -7.4237 -7.2933 -7.2933 -7.2763 -7.2763 -0.9676 -0.9676 -0.9304 -0.9304 -0.8891 -0.8891 -0.8807 -0.8807 -0.5726 -0.5726 -0.5702 -0.5702 -0.0607 -0.0607 0.0792 0.0792 0.0825 0.0825 0.7212 0.7212 0.7349 0.7349 0.8792 0.8792 1.2353 1.2353 1.2819 1.2819 1.4224 1.4224 1.5369 1.5369 1.5612 1.5612 1.6048 1.6048 6.8244 6.8244 6.8808 6.8808 6.9057 6.9057 9.6248 9.6248 9.7979 9.7979 9.7993 9.7993 12.8578 12.8578 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 0.0000 0.0000 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 0.2460 ( 10825 PWs) bands (ev): -53.3718 -53.3718 -30.1932 -30.1932 -29.5693 -29.5693 -29.5443 -29.5443 -23.9535 -23.9535 -23.9082 -23.9082 -18.4591 -18.4591 -18.0870 -18.0870 -18.0868 -18.0868 -17.7405 -17.7405 -17.7106 -17.7106 -17.7094 -17.7094 -7.7117 -7.7117 -7.5682 -7.5682 -7.4786 -7.4786 -7.4114 -7.4114 -7.3119 -7.3119 -7.2928 -7.2928 -0.9182 -0.9182 -0.9005 -0.9005 -0.9002 -0.9002 -0.8107 -0.8107 -0.6656 -0.6656 -0.6591 -0.6591 -0.0337 -0.0337 0.0605 0.0605 0.0625 0.0625 0.8789 0.8789 0.8826 0.8826 0.9222 0.9222 1.1442 1.1442 1.2412 1.2412 1.2708 1.2708 1.5498 1.5498 1.5879 1.5879 1.5998 1.5998 6.8457 6.8457 6.8761 6.8761 6.9033 6.9033 9.7799 9.7799 9.7811 9.7811 10.0726 10.0726 12.6573 12.6575 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 0.0000 0.0000 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 0.4919 ( 10849 PWs) bands (ev): -53.3718 -53.3718 -30.1934 -30.1934 -29.5690 -29.5690 -29.5452 -29.5452 -23.9449 -23.9449 -23.9118 -23.9118 -18.4153 -18.4153 -18.1127 -18.1127 -18.1127 -18.1127 -17.7832 -17.7832 -17.6997 -17.6997 -17.6811 -17.6811 -7.6942 -7.6942 -7.5993 -7.5993 -7.4613 -7.4613 -7.3878 -7.3878 -7.3475 -7.3475 -7.3235 -7.3235 -0.9352 -0.9352 -0.9288 -0.9288 -0.8456 -0.8456 -0.7682 -0.7682 -0.7524 -0.7524 -0.4592 -0.4592 -0.0889 -0.0889 0.0048 0.0048 0.0087 0.0087 0.6819 0.6819 0.9918 0.9918 1.1665 1.1665 1.1786 1.1786 1.2222 1.2222 1.2611 1.2611 1.4707 1.4707 1.5862 1.5862 1.6051 1.6051 6.8691 6.8691 6.8707 6.8707 6.9060 6.9060 9.7357 9.7357 9.7366 9.7366 11.1781 11.1781 12.4118 12.4118 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 0.0000 0.0000 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 0.2309-0.0000 ( 10849 PWs) bands (ev): -53.3719 -53.3719 -30.1932 -30.1932 -29.5696 -29.5696 -29.5438 -29.5438 -23.9528 -23.9528 -23.9103 -23.9103 -18.4742 -18.4742 -18.0884 -18.0884 -18.0667 -18.0667 -17.7666 -17.7666 -17.7381 -17.7381 -17.6613 -17.6613 -7.6958 -7.6958 -7.5636 -7.5636 -7.4517 -7.4517 -7.4074 -7.4074 -7.2891 -7.2891 -7.2801 -7.2801 -1.0296 -1.0296 -0.9401 -0.9401 -0.8864 -0.8864 -0.8423 -0.8423 -0.6013 -0.6013 -0.5352 -0.5352 0.0545 0.0545 0.1052 0.1052 0.1438 0.1438 0.6948 0.6948 0.7474 0.7474 0.7956 0.7956 1.0499 1.0499 1.2241 1.2241 1.4228 1.4228 1.4859 1.4859 1.5290 1.5290 1.5670 1.5670 6.8444 6.8444 6.9000 6.9000 6.9394 6.9394 9.6817 9.6817 9.8044 9.8044 10.0408 10.0408 12.8935 12.8935 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 0.0000 0.0000 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 0.2309 0.2460 ( 10847 PWs) bands (ev): -53.3718 -53.3718 -30.1933 -30.1933 -29.5694 -29.5694 -29.5443 -29.5443 -23.9489 -23.9489 -23.9113 -23.9113 -18.4474 -18.4474 -18.1087 -18.1087 -18.0841 -18.0841 -17.7485 -17.7485 -17.7195 -17.7195 -17.6945 -17.6945 -7.6915 -7.6915 -7.5762 -7.5762 -7.4518 -7.4518 -7.3951 -7.3951 -7.3107 -7.3107 -7.2850 -7.2850 -1.0285 -1.0285 -0.9070 -0.9070 -0.8803 -0.8803 -0.7607 -0.7607 -0.6809 -0.6809 -0.5994 -0.5994 0.0419 0.0419 0.0869 0.0869 0.1183 0.1183 0.7953 0.7953 0.8810 0.8810 0.9032 0.9032 1.0278 1.0278 1.1931 1.1931 1.2300 1.2300 1.4936 1.4936 1.5256 1.5256 1.5994 1.5994 6.8667 6.8667 6.8948 6.8948 6.9304 6.9304 9.6469 9.6469 9.7881 9.7881 10.4649 10.4649 12.6038 12.6038 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 0.0000 0.0000 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 0.2309 0.4919 ( 10855 PWs) bands (ev): -53.3718 -53.3718 -30.1935 -30.1935 -29.5691 -29.5691 -29.5452 -29.5452 -23.9416 -23.9416 -23.9139 -23.9139 -18.3978 -18.3978 -18.1348 -18.1348 -18.1117 -18.1117 -17.7660 -17.7660 -17.7150 -17.7150 -17.6889 -17.6889 -7.6799 -7.6799 -7.6012 -7.6012 -7.4417 -7.4417 -7.3860 -7.3860 -7.3306 -7.3306 -7.3086 -7.3086 -1.0493 -1.0493 -0.9411 -0.9411 -0.8637 -0.8637 -0.7170 -0.7170 -0.6923 -0.6923 -0.3967 -0.3967 -0.0739 -0.0739 0.0280 0.0280 0.0436 0.0436 0.7446 0.7446 0.8894 0.8894 1.0694 1.0694 1.1613 1.1613 1.1729 1.1729 1.2098 1.2098 1.4184 1.4184 1.5287 1.5287 1.6065 1.6065 6.8691 6.8691 6.8996 6.8996 6.9326 6.9326 9.6184 9.6184 9.7409 9.7409 11.4755 11.4755 12.4310 12.4311 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 0.0000 0.0000 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 0.4619-0.0000 ( 10852 PWs) bands (ev): -53.3719 -53.3719 -30.1932 -30.1932 -29.5698 -29.5698 -29.5437 -29.5437 -23.9410 -23.9410 -23.9192 -23.9192 -18.4596 -18.4596 -18.1147 -18.1147 -18.0634 -18.0634 -17.7978 -17.7978 -17.7464 -17.7464 -17.6282 -17.6282 -7.6526 -7.6526 -7.5831 -7.5831 -7.4136 -7.4136 -7.3548 -7.3548 -7.3000 -7.3000 -7.2802 -7.2802 -1.1939 -1.1939 -0.9572 -0.9572 -0.8915 -0.8915 -0.7301 -0.7301 -0.4833 -0.4833 -0.4496 -0.4496 0.0421 0.0421 0.1403 0.1403 0.3468 0.3468 0.5846 0.5846 0.6534 0.6534 0.6913 0.6913 0.8422 0.8422 1.1800 1.1800 1.3624 1.3624 1.4161 1.4161 1.4296 1.4296 1.5571 1.5571 6.8610 6.8610 6.9322 6.9322 7.0006 7.0006 9.5103 9.5103 9.8157 9.8157 11.0485 11.0485 12.3471 12.3471 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 0.0000 0.0000 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 0.4619 0.2460 ( 10818 PWs) bands (ev): -53.3718 -53.3718 -30.1934 -30.1934 -29.5696 -29.5696 -29.5443 -29.5443 -23.9386 -23.9386 -23.9190 -23.9190 -18.4274 -18.4274 -18.1350 -18.1350 -18.0827 -18.0827 -17.7823 -17.7823 -17.7262 -17.7262 -17.6637 -17.6637 -7.6549 -7.6549 -7.5901 -7.5901 -7.4213 -7.4213 -7.3484 -7.3484 -7.3121 -7.3121 -7.2789 -7.2789 -1.1685 -1.1685 -0.9171 -0.9171 -0.8793 -0.8793 -0.7934 -0.7934 -0.5140 -0.5140 -0.4578 -0.4578 -0.0144 -0.0144 0.1394 0.1394 0.3381 0.3381 0.6180 0.6180 0.6740 0.6740 0.8438 0.8438 0.9414 0.9414 1.1729 1.1729 1.2401 1.2401 1.3778 1.3778 1.4134 1.4134 1.5941 1.5941 6.8712 6.8712 6.9373 6.9373 6.9838 6.9838 9.4930 9.4930 9.7927 9.7927 11.3303 11.3303 12.4807 12.4807 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 0.0000 0.0000 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 0.4619 0.4919 ( 10807 PWs) bands (ev): -53.3718 -53.3718 -30.1935 -30.1935 -29.5692 -29.5692 -29.5451 -29.5451 -23.9342 -23.9342 -23.9191 -23.9191 -18.3677 -18.3677 -18.1620 -18.1620 -18.1117 -18.1117 -17.7728 -17.7728 -17.7234 -17.7234 -17.6915 -17.6915 -7.6554 -7.6554 -7.6038 -7.6038 -7.4247 -7.4247 -7.3603 -7.3603 -7.3091 -7.3091 -7.2876 -7.2876 -1.1990 -1.1990 -0.9588 -0.9588 -0.9190 -0.9190 -0.5812 -0.5812 -0.5709 -0.5709 -0.2630 -0.2630 -0.1938 -0.1938 0.0730 0.0730 0.2156 0.2156 0.6891 0.6891 0.7257 0.7257 0.8672 0.8672 1.1296 1.1296 1.1635 1.1635 1.2111 1.2111 1.3162 1.3162 1.4186 1.4186 1.6006 1.6006 6.8559 6.8559 6.9442 6.9442 6.9830 6.9830 9.4658 9.4658 9.7479 9.7479 12.0666 12.0666 12.6728 12.6728 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 0.0000 0.0000 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 0.3464-0.0000 ( 10851 PWs) bands (ev): -53.3719 -53.3719 -30.1932 -30.1932 -29.5697 -29.5697 -29.5437 -29.5437 -23.9439 -23.9439 -23.9169 -23.9169 -18.4621 -18.4621 -18.1057 -18.1057 -18.0710 -18.0710 -17.7842 -17.7842 -17.7495 -17.7495 -17.6349 -17.6349 -7.6612 -7.6612 -7.5790 -7.5790 -7.4180 -7.4180 -7.3718 -7.3718 -7.2964 -7.2964 -7.2779 -7.2779 -1.1148 -1.1148 -0.9641 -0.9641 -0.9440 -0.9440 -0.6756 -0.6756 -0.6346 -0.6346 -0.4504 -0.4504 0.1010 0.1010 0.1123 0.1123 0.3160 0.3160 0.5977 0.5977 0.6842 0.6842 0.8018 0.8018 0.8535 0.8535 1.1125 1.1125 1.3878 1.3878 1.4253 1.4253 1.4920 1.4920 1.5223 1.5223 6.8728 6.8728 6.9207 6.9207 6.9815 6.9815 9.5895 9.5895 9.7516 9.7516 10.7704 10.7704 12.7770 12.7770 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 0.0000 0.0000 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 0.3464 0.2460 ( 10850 PWs) bands (ev): -53.3718 -53.3718 -30.1933 -30.1933 -29.5695 -29.5695 -29.5443 -29.5443 -23.9411 -23.9411 -23.9170 -23.9170 -18.4307 -18.4307 -18.1251 -18.1251 -18.0909 -18.0909 -17.7685 -17.7685 -17.7306 -17.7306 -17.6687 -17.6687 -7.6604 -7.6604 -7.5884 -7.5884 -7.4208 -7.4208 -7.3688 -7.3688 -7.3074 -7.3074 -7.2804 -7.2804 -1.1118 -1.1118 -0.9626 -0.9626 -0.8434 -0.8434 -0.7329 -0.7329 -0.6663 -0.6663 -0.4778 -0.4778 0.0405 0.0405 0.0950 0.0950 0.2978 0.2978 0.6368 0.6368 0.8209 0.8209 0.8709 0.8709 0.9409 0.9409 1.1020 1.1020 1.2325 1.2325 1.3887 1.3887 1.4901 1.4901 1.5676 1.5676 6.8921 6.8921 6.9127 6.9127 6.9704 6.9704 9.5484 9.5484 9.7441 9.7441 11.1398 11.1398 12.7487 12.7487 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 0.0000 0.0000 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 0.3464 0.4919 ( 10832 PWs) bands (ev): -53.3718 -53.3718 -30.1935 -30.1935 -29.5692 -29.5692 -29.5451 -29.5451 -23.9359 -23.9359 -23.9178 -23.9178 -18.3727 -18.3727 -18.1533 -18.1533 -18.1189 -18.1189 -17.7564 -17.7564 -17.7309 -17.7309 -17.6941 -17.6941 -7.6569 -7.6569 -7.6057 -7.6057 -7.4223 -7.4223 -7.3704 -7.3704 -7.3154 -7.3154 -7.2909 -7.2909 -1.1438 -1.1438 -1.0010 -1.0010 -0.8349 -0.8349 -0.7122 -0.7122 -0.5851 -0.5851 -0.2867 -0.2867 -0.0997 -0.0997 0.0095 0.0095 0.1732 0.1732 0.6966 0.6966 0.8339 0.8339 0.9477 0.9477 1.0886 1.0886 1.1247 1.1247 1.2066 1.2066 1.3202 1.3202 1.4858 1.4858 1.5783 1.5783 6.8772 6.8772 6.9180 6.9180 6.9742 6.9742 9.5280 9.5280 9.7095 9.7095 11.9603 11.9603 12.6302 12.6302 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 0.0000 0.0000 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 0.5774-0.0000 ( 10836 PWs) bands (ev): -53.3719 -53.3719 -30.1933 -30.1933 -29.5698 -29.5698 -29.5437 -29.5437 -23.9346 -23.9346 -23.9247 -23.9247 -18.4539 -18.4539 -18.1110 -18.1110 -18.0798 -18.0798 -17.7927 -17.7927 -17.7570 -17.7570 -17.6202 -17.6202 -7.6305 -7.6305 -7.5974 -7.5974 -7.4004 -7.4004 -7.3357 -7.3357 -7.3133 -7.3133 -7.2751 -7.2751 -1.1555 -1.1555 -0.9864 -0.9864 -0.9595 -0.9595 -0.6731 -0.6731 -0.5111 -0.5111 -0.4413 -0.4413 0.1012 0.1012 0.1433 0.1433 0.4094 0.4094 0.5665 0.5665 0.6848 0.6848 0.6906 0.6906 0.7971 0.7971 1.0183 1.0183 1.3757 1.3757 1.4005 1.4005 1.4356 1.4356 1.5069 1.5069 6.8872 6.8872 6.9458 6.9458 6.9969 6.9969 9.5384 9.5384 9.7171 9.7171 11.7209 11.7209 12.0959 12.0959 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 0.0000 0.0000 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 0.5774 0.2460 ( 10835 PWs) bands (ev): -53.3718 -53.3718 -30.1934 -30.1934 -29.5696 -29.5696 -29.5443 -29.5443 -23.9329 -23.9329 -23.9239 -23.9239 -18.4196 -18.4196 -18.1309 -18.1309 -18.1004 -18.1004 -17.7775 -17.7775 -17.7375 -17.7375 -17.6561 -17.6561 -7.6334 -7.6334 -7.6031 -7.6031 -7.4064 -7.4064 -7.3401 -7.3401 -7.3130 -7.3130 -7.2778 -7.2778 -1.1430 -1.1430 -1.0011 -1.0011 -0.8104 -0.8104 -0.7785 -0.7785 -0.5910 -0.5910 -0.4218 -0.4218 0.0411 0.0411 0.1302 0.1302 0.3843 0.3843 0.6089 0.6089 0.7002 0.7002 0.8260 0.8260 0.9202 0.9202 1.0223 1.0223 1.2453 1.2453 1.3566 1.3566 1.4402 1.4402 1.5453 1.5453 6.9013 6.9013 6.9428 6.9428 6.9807 6.9807 9.5205 9.5205 9.7024 9.7024 11.9786 11.9786 12.2497 12.2497 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 0.0000 0.0000 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 0.5774 0.4919 ( 10818 PWs) bands (ev): -53.3718 -53.3718 -30.1935 -30.1935 -29.5693 -29.5693 -29.5451 -29.5451 -23.9299 -23.9299 -23.9228 -23.9228 -18.3557 -18.3557 -18.1595 -18.1595 -18.1296 -18.1296 -17.7624 -17.7624 -17.7220 -17.7220 -17.7046 -17.7046 -7.6382 -7.6382 -7.6125 -7.6125 -7.4157 -7.4157 -7.3472 -7.3472 -7.3136 -7.3136 -7.2810 -7.2810 -1.1862 -1.1862 -1.0513 -1.0513 -0.8280 -0.8280 -0.6357 -0.6357 -0.5686 -0.5686 -0.2185 -0.2185 -0.1257 -0.1257 0.0318 0.0318 0.2331 0.2331 0.6867 0.6867 0.7440 0.7440 0.8898 0.8898 1.0290 1.0290 1.1268 1.1268 1.2015 1.2015 1.2545 1.2545 1.4561 1.4561 1.5560 1.5560 6.8815 6.8815 6.9371 6.9371 6.9908 6.9908 9.5010 9.5010 9.6709 9.6709 12.5098 12.5098 12.6051 12.6051 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 0.0000 0.0000 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 0.2309-0.2460 ( 10847 PWs) bands (ev): -53.3718 -53.3718 -30.1933 -30.1933 -29.5694 -29.5694 -29.5443 -29.5443 -23.9488 -23.9488 -23.9114 -23.9114 -18.4472 -18.4472 -18.1053 -18.1053 -18.0874 -18.0874 -17.7540 -17.7540 -17.7183 -17.7183 -17.6904 -17.6904 -7.6903 -7.6903 -7.5770 -7.5770 -7.4463 -7.4463 -7.4026 -7.4026 -7.3065 -7.3065 -7.2881 -7.2881 -1.0379 -1.0379 -0.9029 -0.9029 -0.8659 -0.8659 -0.7417 -0.7417 -0.6641 -0.6641 -0.6368 -0.6368 -0.0047 -0.0047 0.0962 0.0962 0.1463 0.1463 0.8127 0.8127 0.8325 0.8325 0.9338 0.9338 1.0276 1.0276 1.1937 1.1937 1.2297 1.2297 1.4857 1.4857 1.5470 1.5470 1.5889 1.5889 6.8607 6.8607 6.8973 6.8973 6.9339 6.9339 9.6266 9.6266 9.7787 9.7787 10.5115 10.5115 12.7095 12.7095 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 0.0000 0.0000 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 0.2309-0.4919 ( 10855 PWs) bands (ev): -53.3718 -53.3718 -30.1935 -30.1935 -29.5691 -29.5691 -29.5452 -29.5452 -23.9415 -23.9415 -23.9139 -23.9139 -18.3976 -18.3976 -18.1328 -18.1328 -18.1134 -18.1134 -17.7692 -17.7692 -17.7139 -17.7139 -17.6871 -17.6871 -7.6787 -7.6787 -7.6019 -7.6019 -7.4372 -7.4372 -7.3927 -7.3927 -7.3278 -7.3278 -7.3099 -7.3099 -1.0462 -1.0462 -0.9433 -0.9433 -0.8068 -0.8068 -0.7667 -0.7667 -0.7086 -0.7086 -0.3851 -0.3851 -0.0748 -0.0748 0.0270 0.0270 0.0380 0.0380 0.7464 0.7464 0.8951 0.8951 1.0670 1.0670 1.1337 1.1337 1.1998 1.1998 1.2077 1.2077 1.4133 1.4133 1.5508 1.5508 1.5917 1.5917 6.8649 6.8649 6.9023 6.9023 6.9341 6.9341 9.6186 9.6186 9.7400 9.7400 11.4946 11.4946 12.3793 12.3793 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 0.0000 0.0000 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 0.4619-0.2460 ( 10818 PWs) bands (ev): -53.3718 -53.3718 -30.1934 -30.1934 -29.5696 -29.5696 -29.5443 -29.5443 -23.9384 -23.9384 -23.9192 -23.9192 -18.4271 -18.4271 -18.1327 -18.1327 -18.0848 -18.0848 -17.7875 -17.7875 -17.7242 -17.7242 -17.6611 -17.6611 -7.6525 -7.6525 -7.5917 -7.5917 -7.4124 -7.4124 -7.3653 -7.3653 -7.2965 -7.2965 -7.2878 -7.2878 -1.1745 -1.1745 -0.9154 -0.9154 -0.8364 -0.8364 -0.7997 -0.7997 -0.5390 -0.5390 -0.4572 -0.4572 -0.0386 -0.0386 0.1451 0.1451 0.3359 0.3359 0.6311 0.6311 0.6925 0.6925 0.7928 0.7928 0.9766 0.9766 1.1652 1.1652 1.2366 1.2366 1.3697 1.3697 1.4366 1.4366 1.5885 1.5885 6.8659 6.8659 6.9402 6.9402 6.9862 6.9862 9.4731 9.4731 9.7863 9.7863 11.4611 11.4611 12.3374 12.3374 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 0.0000 0.0000 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 0.4619-0.4919 ( 10807 PWs) bands (ev): -53.3718 -53.3718 -30.1935 -30.1935 -29.5692 -29.5692 -29.5451 -29.5451 -23.9340 -23.9340 -23.9193 -23.9193 -18.3675 -18.3675 -18.1606 -18.1606 -18.1128 -18.1128 -17.7788 -17.7788 -17.7194 -17.7194 -17.6900 -17.6900 -7.6530 -7.6530 -7.6054 -7.6054 -7.4185 -7.4185 -7.3696 -7.3696 -7.3034 -7.3034 -7.2913 -7.2913 -1.1950 -1.1950 -0.9603 -0.9603 -0.8906 -0.8906 -0.6083 -0.6083 -0.5899 -0.5899 -0.2498 -0.2498 -0.1853 -0.1853 0.0798 0.0798 0.1897 0.1897 0.6942 0.6942 0.7400 0.7400 0.8682 0.8682 1.0972 1.0972 1.1619 1.1619 1.2414 1.2414 1.2978 1.2978 1.4423 1.4423 1.5922 1.5922 6.8533 6.8533 6.9459 6.9459 6.9840 6.9840 9.4658 9.4658 9.7468 9.7468 12.1797 12.1797 12.4491 12.4491 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 0.0000 0.0000 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 4.6307 ev ! total energy = -526.39642771 Ry Harris-Foulkes estimate = -526.39642771 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -278.79366834 Ry hartree contribution = 172.40935309 Ry xc contribution = -94.66905780 Ry ewald contribution = -325.34305466 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file K2TiF6.save init_run : 2.09s CPU 2.28s WALL ( 1 calls) electrons : 72.42s CPU 73.37s WALL ( 1 calls) Called by init_run: wfcinit : 1.84s CPU 1.91s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 62.41s CPU 63.17s WALL ( 10 calls) sum_band : 9.30s CPU 9.37s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.06s WALL ( 11 calls) newd : 0.65s CPU 0.67s WALL ( 11 calls) mix_rho : 0.05s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.24s WALL ( 399 calls) cegterg : 59.98s CPU 60.44s WALL ( 190 calls) Called by sum_band: sum_band:bec : 0.58s CPU 0.58s WALL ( 190 calls) addusdens : 0.38s CPU 0.39s WALL ( 10 calls) Called by *egterg: h_psi : 41.54s CPU 41.91s WALL ( 803 calls) s_psi : 1.90s CPU 1.95s WALL ( 803 calls) g_psi : 0.09s CPU 0.10s WALL ( 594 calls) cdiaghg : 9.92s CPU 10.08s WALL ( 784 calls) cegterg:over : 2.65s CPU 2.66s WALL ( 594 calls) cegterg:upda : 2.26s CPU 2.29s WALL ( 594 calls) cegterg:last : 0.87s CPU 0.85s WALL ( 194 calls) cdiaghg:chol : 0.54s CPU 0.61s WALL ( 784 calls) cdiaghg:inve : 0.50s CPU 0.40s WALL ( 784 calls) cdiaghg:para : 0.74s CPU 0.77s WALL ( 1568 calls) Called by h_psi: h_psi:vloc : 36.76s CPU 37.02s WALL ( 803 calls) h_psi:vnl : 4.54s CPU 4.69s WALL ( 803 calls) add_vuspsi : 2.20s CPU 2.34s WALL ( 803 calls) General routines calbec : 3.18s CPU 3.18s WALL ( 993 calls) fft : 0.09s CPU 0.08s WALL ( 205 calls) fftw : 41.34s CPU 41.71s WALL ( 207444 calls) Parallel routines fft_scatter : 12.44s CPU 12.65s WALL ( 207649 calls) PWSCF : 1m18.39s CPU 1m20.83s WALL This run was terminated on: 18: 1:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=