Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:28:56 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 33 9 2920 2863 415 Max 35 34 10 2930 2888 424 Sum 2451 2435 671 210707 207033 30149 bravais-lattice index = 14 lattice parameter (alat) = 7.2943 a.u. unit-cell volume = 2140.9264 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 122.00 number of Kohn-Sham states= 146 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.294342 celldm(2)= 1.795337 celldm(3)= 3.072539 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 1.795337 0.000000 ) a(3) = ( 0.000000 0.000000 3.072539 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.556999 -0.000000 ) b(3) = ( 0.000000 0.000000 0.325464 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 Mn 15.00 54.93800 Mn( 1.00) Na 9.00 22.98980 Na( 1.00) Cl 7.00 35.45300 Cl( 1.00) 4 Sym. Ops., with inversion, found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] 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 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1084879), wk = 0.0370370 k( 3) = ( 0.0000000 0.1856662 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1856662 0.1084879), wk = 0.0370370 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1084879), wk = 0.0740741 k( 7) = ( 0.1666667 0.1856662 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1856662 0.1084879), wk = 0.0740741 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1084879), wk = 0.0740741 k( 11) = ( 0.3333333 0.1856662 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1856662 0.1084879), wk = 0.0740741 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1084879), wk = 0.0370370 k( 15) = ( -0.5000000 0.1856662 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1856662 0.1084879), wk = 0.0370370 k( 17) = ( 0.0000000 0.1856662 -0.1084879), wk = 0.0370370 k( 18) = ( -0.1666667 0.1856662 -0.1084879), wk = 0.0740741 k( 19) = ( -0.3333333 0.1856662 -0.1084879), wk = 0.0740741 k( 20) = ( 0.5000000 0.1856662 -0.1084879), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 5) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 13) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0370370 k( 17) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370 k( 18) = ( -0.1666667 0.3333333 -0.3333333), wk = 0.0740741 k( 19) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 20) = ( 0.5000000 0.3333333 -0.3333333), wk = 0.0370370 Dense grid: 210707 G-vectors FFT dimensions: ( 45, 75, 135) Smooth grid: 207033 G-vectors FFT dimensions: ( 45, 75, 128) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.63 Mb ( 730, 146) NL pseudopotentials 2.21 Mb ( 365, 396) Each V/rho on FFT grid 0.10 Mb ( 6750) Each G-vector array 0.02 Mb ( 2922) G-vector shells 0.01 Mb ( 1478) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.51 Mb ( 730, 584) Each subspace H/S matrix 0.14 Mb ( 97, 97) Each matrix 1.76 Mb ( 396, 2, 146) Arrays for rho mixing 0.82 Mb ( 6750, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 121.97374, renormalised to 122.00000 Starting wfc are 144 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 12.2 secs per-process dynamical memory: 74.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.29E-04, avg # of iterations = 1.4 total cpu time spent up to now is 46.5 secs total energy = -1076.57876228 Ry Harris-Foulkes estimate = -1077.11445221 Ry estimated scf accuracy < 0.87864187 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-04, avg # of iterations = 3.4 total cpu time spent up to now is 69.7 secs total energy = -1074.68201672 Ry Harris-Foulkes estimate = -1078.03835679 Ry estimated scf accuracy < 17.53168453 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-04, avg # of iterations = 3.4 total cpu time spent up to now is 91.1 secs total energy = -1076.68429479 Ry Harris-Foulkes estimate = -1077.03925185 Ry estimated scf accuracy < 1.51239615 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-04, avg # of iterations = 4.7 total cpu time spent up to now is 110.9 secs total energy = -1076.67972054 Ry Harris-Foulkes estimate = -1078.71793878 Ry estimated scf accuracy < 38.79866611 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-04, avg # of iterations = 3.5 total cpu time spent up to now is 130.3 secs total energy = -1076.92431407 Ry Harris-Foulkes estimate = -1076.96978055 Ry estimated scf accuracy < 1.07648741 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-04, avg # of iterations = 1.0 total cpu time spent up to now is 145.3 secs total energy = -1076.92137934 Ry Harris-Foulkes estimate = -1076.97450306 Ry estimated scf accuracy < 1.54168793 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-04, avg # of iterations = 1.0 total cpu time spent up to now is 160.3 secs total energy = -1076.94044084 Ry Harris-Foulkes estimate = -1076.96055348 Ry estimated scf accuracy < 1.43491724 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-04, avg # of iterations = 1.0 total cpu time spent up to now is 175.3 secs total energy = -1076.94225568 Ry Harris-Foulkes estimate = -1076.94711207 Ry estimated scf accuracy < 0.08993402 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-05, avg # of iterations = 1.9 total cpu time spent up to now is 191.5 secs total energy = -1076.94179615 Ry Harris-Foulkes estimate = -1076.94415695 Ry estimated scf accuracy < 0.22453380 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-05, avg # of iterations = 1.0 total cpu time spent up to now is 207.0 secs total energy = -1076.94084522 Ry Harris-Foulkes estimate = -1076.94267971 Ry estimated scf accuracy < 0.02451083 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-05, avg # of iterations = 3.8 total cpu time spent up to now is 224.5 secs total energy = -1076.93836786 Ry Harris-Foulkes estimate = -1076.94178082 Ry estimated scf accuracy < 0.17894458 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-05, avg # of iterations = 2.1 total cpu time spent up to now is 241.1 secs total energy = -1076.94094337 Ry Harris-Foulkes estimate = -1076.94455321 Ry estimated scf accuracy < 1.02394261 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-05, avg # of iterations = 1.2 total cpu time spent up to now is 256.3 secs total energy = -1076.94060752 Ry Harris-Foulkes estimate = -1076.94194117 Ry estimated scf accuracy < 0.27827906 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-05, avg # of iterations = 1.0 total cpu time spent up to now is 271.3 secs total energy = -1076.94122438 Ry Harris-Foulkes estimate = -1076.94125692 Ry estimated scf accuracy < 0.00052915 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-07, avg # of iterations = 5.6 total cpu time spent up to now is 290.8 secs total energy = -1076.94122398 Ry Harris-Foulkes estimate = -1076.94123904 Ry estimated scf accuracy < 0.00077187 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-07, avg # of iterations = 1.0 total cpu time spent up to now is 305.7 secs total energy = -1076.94122910 Ry Harris-Foulkes estimate = -1076.94123336 Ry estimated scf accuracy < 0.00021604 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-07, avg # of iterations = 1.0 total cpu time spent up to now is 320.8 secs total energy = -1076.94122928 Ry Harris-Foulkes estimate = -1076.94123240 Ry estimated scf accuracy < 0.00066488 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-07, avg # of iterations = 1.0 total cpu time spent up to now is 335.9 secs total energy = -1076.94123061 Ry Harris-Foulkes estimate = -1076.94123107 Ry estimated scf accuracy < 0.00001397 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 1.0 total cpu time spent up to now is 352.1 secs total energy = -1076.94123077 Ry Harris-Foulkes estimate = -1076.94123093 Ry estimated scf accuracy < 0.00000154 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 1.9 total cpu time spent up to now is 368.5 secs total energy = -1076.94123084 Ry Harris-Foulkes estimate = -1076.94123086 Ry estimated scf accuracy < 0.00000177 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 1.0 total cpu time spent up to now is 383.7 secs total energy = -1076.94123084 Ry Harris-Foulkes estimate = -1076.94123087 Ry estimated scf accuracy < 0.00000014 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 2.8 total cpu time spent up to now is 400.7 secs total energy = -1076.94123085 Ry Harris-Foulkes estimate = -1076.94123086 Ry estimated scf accuracy < 0.00000002 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-11, avg # of iterations = 2.0 total cpu time spent up to now is 417.2 secs total energy = -1076.94123086 Ry Harris-Foulkes estimate = -1076.94123086 Ry estimated scf accuracy < 0.00000019 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-11, avg # of iterations = 1.0 total cpu time spent up to now is 432.6 secs total energy = -1076.94123085 Ry Harris-Foulkes estimate = -1076.94123086 Ry estimated scf accuracy < 0.00000012 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-11, avg # of iterations = 1.0 total cpu time spent up to now is 447.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25927 PWs) bands (ev): -73.7784 -73.7784 -73.7762 -73.7762 -47.2347 -47.2347 -47.2347 -47.2347 -47.2342 -47.2342 -47.2342 -47.2342 -43.5566 -43.5566 -43.5565 -43.5565 -42.3633 -42.3633 -42.3631 -42.3631 -42.3459 -42.3459 -42.3459 -42.3459 -19.2817 -19.2817 -19.2811 -19.2811 -19.2765 -19.2765 -19.2756 -19.2756 -19.1076 -19.1076 -19.1066 -19.1066 -19.1037 -19.1037 -19.1023 -19.1023 -19.0990 -19.0990 -19.0988 -19.0988 -19.0904 -19.0904 -19.0902 -19.0902 -11.3561 -11.3561 -11.1826 -11.1826 -10.9506 -10.9506 -10.8711 -10.8711 -10.8033 -10.8033 -10.7071 -10.7071 -10.7034 -10.7034 -10.6786 -10.6786 -0.9837 -0.9837 -0.7783 -0.7783 -0.2930 -0.2930 -0.1904 -0.1904 0.0774 0.0774 0.0927 0.0927 0.1107 0.1107 0.3834 0.3834 0.7165 0.7165 0.7339 0.7339 0.8016 0.8016 0.8280 0.8280 0.8397 0.8397 1.0135 1.0135 1.2907 1.2907 1.3131 1.3131 1.3913 1.3913 1.4741 1.4741 1.4859 1.4859 1.6892 1.6892 1.6960 1.6960 1.8057 1.8057 1.8931 1.8931 1.9195 1.9195 4.2549 4.2549 4.2696 4.2696 4.5875 4.5875 4.5964 4.5964 4.6358 4.6358 4.7044 4.7044 5.3038 5.3038 5.4140 5.4140 5.4180 5.4180 5.6140 5.6140 7.1263 7.1263 8.8926 8.8926 9.1079 9.1079 9.4781 9.4781 9.6306 9.6306 9.9927 9.9927 10.4292 10.4293 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 0.9837 0.9837 0.9690 0.9690 0.6349 0.6349 0.0111 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1085 ( 25886 PWs) bands (ev): -73.7777 -73.7777 -73.7754 -73.7754 -47.2347 -47.2347 -47.2347 -47.2347 -47.2342 -47.2342 -47.2342 -47.2342 -43.5566 -43.5566 -43.5565 -43.5565 -42.3633 -42.3633 -42.3631 -42.3631 -42.3459 -42.3459 -42.3459 -42.3459 -19.2815 -19.2815 -19.2813 -19.2813 -19.2763 -19.2763 -19.2758 -19.2758 -19.1074 -19.1074 -19.1069 -19.1069 -19.1032 -19.1032 -19.1025 -19.1025 -19.0989 -19.0989 -19.0988 -19.0988 -19.0904 -19.0904 -19.0902 -19.0902 -11.3251 -11.3251 -11.2449 -11.2449 -10.8778 -10.8778 -10.8584 -10.8584 -10.8263 -10.8263 -10.7690 -10.7690 -10.6841 -10.6841 -10.6672 -10.6672 -0.9159 -0.9159 -0.8038 -0.8038 -0.2514 -0.2514 -0.2392 -0.2392 -0.1494 -0.1494 -0.0398 -0.0398 0.3508 0.3508 0.4238 0.4238 0.7184 0.7184 0.7291 0.7291 0.8433 0.8433 0.8639 0.8639 0.9554 0.9554 1.0181 1.0181 1.1275 1.1275 1.3677 1.3677 1.4367 1.4367 1.4757 1.4757 1.6139 1.6139 1.6507 1.6507 1.7200 1.7200 1.7353 1.7353 1.7810 1.7810 1.8769 1.8769 4.2600 4.2600 4.2673 4.2673 4.5957 4.5957 4.6016 4.6016 4.6558 4.6558 4.6872 4.6872 5.3780 5.3780 5.4143 5.4143 5.4200 5.4200 5.5292 5.5292 7.4280 7.4280 8.1632 8.1632 9.5116 9.5116 9.5213 9.5213 9.8216 9.8216 10.0274 10.0274 10.3767 10.3768 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 0.9706 0.9706 0.9554 0.9554 0.2851 0.2851 0.0380 0.0380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1857-0.0000 ( 25879 PWs) bands (ev): -73.7776 -73.7776 -73.7753 -73.7753 -47.2346 -47.2346 -47.2346 -47.2346 -47.2344 -47.2344 -47.2343 -47.2343 -43.5566 -43.5566 -43.5565 -43.5565 -42.3633 -42.3633 -42.3631 -42.3631 -42.3459 -42.3459 -42.3459 -42.3459 -19.2803 -19.2803 -19.2797 -19.2797 -19.2778 -19.2778 -19.2770 -19.2770 -19.1067 -19.1067 -19.1056 -19.1056 -19.1045 -19.1045 -19.1033 -19.1033 -19.0969 -19.0969 -19.0966 -19.0966 -19.0926 -19.0926 -19.0923 -19.0923 -11.2830 -11.2830 -11.1777 -11.1777 -10.9196 -10.9196 -10.8993 -10.8993 -10.8613 -10.8613 -10.7818 -10.7818 -10.6865 -10.6865 -10.6605 -10.6605 -0.8150 -0.8150 -0.6543 -0.6543 -0.3243 -0.3243 -0.0363 -0.0363 0.0730 0.0730 0.1434 0.1434 0.3251 0.3251 0.4470 0.4470 0.4752 0.4752 0.6837 0.6837 0.6874 0.6874 0.8587 0.8587 0.9364 0.9364 0.9982 0.9982 1.1214 1.1214 1.2385 1.2385 1.3454 1.3454 1.4164 1.4164 1.4291 1.4291 1.5559 1.5559 1.7399 1.7399 1.7455 1.7455 1.8130 1.8130 1.8227 1.8227 4.2791 4.2791 4.2812 4.2812 4.5968 4.5968 4.6001 4.6001 4.6560 4.6560 4.6852 4.6852 5.3838 5.3838 5.3854 5.3854 5.4610 5.4610 5.6052 5.6052 7.8781 7.8781 9.0214 9.0214 9.0398 9.0398 9.0890 9.0890 9.5173 9.5173 9.6192 9.6192 9.8380 9.8380 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 0.9681 0.9681 0.9599 0.9599 0.2823 0.2823 0.0440 0.0440 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1857 0.1085 ( 25887 PWs) bands (ev): -73.7778 -73.7778 -73.7754 -73.7754 -47.2346 -47.2346 -47.2346 -47.2346 -47.2344 -47.2344 -47.2343 -47.2343 -43.5566 -43.5566 -43.5565 -43.5565 -42.3633 -42.3633 -42.3631 -42.3631 -42.3459 -42.3459 -42.3459 -42.3459 -19.2802 -19.2802 -19.2799 -19.2799 -19.2776 -19.2776 -19.2772 -19.2772 -19.1064 -19.1064 -19.1060 -19.1060 -19.1041 -19.1041 -19.1036 -19.1036 -19.0969 -19.0969 -19.0967 -19.0967 -19.0926 -19.0926 -19.0924 -19.0924 -11.2604 -11.2604 -11.2083 -11.2083 -10.9363 -10.9363 -10.9030 -10.9030 -10.8261 -10.8261 -10.7655 -10.7655 -10.6979 -10.6979 -10.6724 -10.6724 -0.7768 -0.7768 -0.6938 -0.6938 -0.2467 -0.2467 -0.0793 -0.0793 -0.0420 -0.0420 0.0170 0.0170 0.4804 0.4804 0.5044 0.5044 0.6485 0.6485 0.6855 0.6855 0.6934 0.6934 0.8453 0.8453 0.9437 0.9437 0.9564 0.9564 1.0067 1.0067 1.0860 1.0860 1.3733 1.3733 1.4088 1.4088 1.5050 1.5050 1.6229 1.6229 1.7158 1.7158 1.7588 1.7588 1.7695 1.7695 1.8438 1.8438 4.2810 4.2810 4.2819 4.2819 4.5937 4.5937 4.5972 4.5972 4.6599 4.6599 4.6760 4.6760 5.3838 5.3838 5.3845 5.3845 5.4881 5.4881 5.5590 5.5590 8.1062 8.1062 8.6398 8.6398 9.1580 9.1580 9.2542 9.2542 9.3875 9.3875 9.6136 9.6137 9.8530 9.8530 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 0.9746 0.9746 0.9673 0.9673 0.2279 0.2279 0.0826 0.0826 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 25871 PWs) bands (ev): -73.7775 -73.7775 -73.7752 -73.7752 -47.2346 -47.2346 -47.2346 -47.2346 -47.2341 -47.2341 -47.2341 -47.2341 -43.5568 -43.5568 -43.5567 -43.5567 -42.3633 -42.3633 -42.3631 -42.3631 -42.3463 -42.3463 -42.3463 -42.3463 -19.2823 -19.2823 -19.2818 -19.2818 -19.2778 -19.2778 -19.2770 -19.2770 -19.1087 -19.1087 -19.1072 -19.1072 -19.1050 -19.1050 -19.1039 -19.1039 -19.1003 -19.1003 -19.0997 -19.0997 -19.0907 -19.0907 -19.0906 -19.0906 -11.2802 -11.2802 -11.1260 -11.1260 -10.9109 -10.9109 -10.8413 -10.8413 -10.7854 -10.7854 -10.7094 -10.7094 -10.6936 -10.6936 -10.6661 -10.6661 -0.8490 -0.8490 -0.6952 -0.6952 -0.1965 -0.1965 -0.1186 -0.1186 -0.0713 -0.0713 0.0943 0.0943 0.1225 0.1225 0.2290 0.2290 0.3783 0.3783 0.4988 0.4988 0.6482 0.6482 0.7754 0.7754 0.8366 0.8366 0.8553 0.8553 1.0555 1.0555 1.1776 1.1776 1.2513 1.2513 1.3000 1.3000 1.5008 1.5008 1.5559 1.5559 1.6159 1.6159 1.7438 1.7438 1.8286 1.8286 1.8630 1.8630 4.4193 4.4193 4.4316 4.4316 4.5629 4.5629 4.5823 4.5823 4.6284 4.6284 4.6673 4.6673 5.3053 5.3053 5.3165 5.3165 5.4278 5.4278 5.5960 5.5960 7.7202 7.7202 9.1960 9.1960 9.3749 9.3749 10.0527 10.0527 10.0758 10.0758 10.1789 10.1789 10.4759 10.4759 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 0.9973 0.9973 0.9888 0.9888 0.7495 0.7495 0.1457 0.1457 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1085 ( 25905 PWs) bands (ev): -73.7780 -73.7780 -73.7758 -73.7758 -47.2346 -47.2346 -47.2346 -47.2346 -47.2341 -47.2341 -47.2341 -47.2341 -43.5568 -43.5568 -43.5567 -43.5567 -42.3633 -42.3633 -42.3631 -42.3631 -42.3463 -42.3463 -42.3463 -42.3463 -19.2822 -19.2822 -19.2819 -19.2819 -19.2776 -19.2776 -19.2772 -19.2772 -19.1086 -19.1086 -19.1075 -19.1075 -19.1047 -19.1047 -19.1041 -19.1041 -19.1003 -19.1003 -19.0997 -19.0997 -19.0907 -19.0907 -19.0906 -19.0906 -11.2523 -11.2523 -11.1806 -11.1806 -10.8491 -10.8491 -10.8308 -10.8308 -10.8036 -10.8036 -10.7562 -10.7562 -10.6780 -10.6780 -10.6625 -10.6625 -0.8037 -0.8037 -0.7227 -0.7227 -0.1892 -0.1892 -0.1471 -0.1471 -0.1334 -0.1334 -0.0685 -0.0685 0.2746 0.2746 0.2946 0.2946 0.4953 0.4953 0.5209 0.5209 0.7017 0.7017 0.7609 0.7609 0.7877 0.7877 0.8123 0.8123 0.9949 0.9949 1.0302 1.0302 1.2876 1.2876 1.4068 1.4068 1.4638 1.4638 1.5223 1.5223 1.7117 1.7117 1.7539 1.7539 1.8103 1.8103 1.8337 1.8337 4.4210 4.4210 4.4280 4.4280 4.5612 4.5612 4.5869 4.5869 4.6220 4.6220 4.6518 4.6518 5.2918 5.2918 5.2945 5.2945 5.4904 5.4904 5.5712 5.5712 7.9361 7.9361 8.5174 8.5174 9.9112 9.9112 10.0018 10.0018 10.0220 10.0220 10.1472 10.1472 10.4980 10.4980 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 0.9976 0.9976 0.9844 0.9844 0.8265 0.8265 0.3489 0.3489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1857-0.0000 ( 25874 PWs) bands (ev): -73.7775 -73.7775 -73.7752 -73.7752 -47.2345 -47.2345 -47.2345 -47.2345 -47.2343 -47.2343 -47.2342 -47.2342 -43.5568 -43.5568 -43.5567 -43.5567 -42.3633 -42.3633 -42.3631 -42.3631 -42.3463 -42.3463 -42.3463 -42.3463 -19.2812 -19.2812 -19.2807 -19.2807 -19.2788 -19.2788 -19.2781 -19.2781 -19.1082 -19.1082 -19.1073 -19.1073 -19.1054 -19.1054 -19.1046 -19.1046 -19.0978 -19.0978 -19.0974 -19.0974 -19.0929 -19.0929 -19.0927 -19.0927 -11.2119 -11.2119 -11.1165 -11.1165 -10.8921 -10.8921 -10.8670 -10.8670 -10.8371 -10.8371 -10.7577 -10.7577 -10.6877 -10.6877 -10.6579 -10.6579 -0.7086 -0.7086 -0.5828 -0.5828 -0.2277 -0.2277 -0.0431 -0.0431 0.0180 0.0180 0.1148 0.1148 0.1570 0.1570 0.3677 0.3677 0.3837 0.3837 0.4388 0.4388 0.6174 0.6174 0.7520 0.7520 0.8253 0.8253 0.8652 0.8652 0.9936 0.9936 1.0417 1.0417 1.2470 1.2470 1.2687 1.2687 1.4256 1.4256 1.4675 1.4675 1.5795 1.5795 1.6336 1.6336 1.7629 1.7629 1.7946 1.7946 4.4434 4.4434 4.4497 4.4497 4.5584 4.5584 4.5756 4.5756 4.6338 4.6338 4.6523 4.6523 5.2186 5.2186 5.2305 5.2305 5.5376 5.5376 5.6024 5.6024 8.4114 8.4114 9.4007 9.4007 9.4061 9.4061 9.4870 9.4870 9.8905 9.8905 9.9232 9.9232 10.1843 10.1843 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 0.9981 0.9981 0.9932 0.9932 0.6667 0.6667 0.3395 0.3395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1857 0.1085 ( 25879 PWs) bands (ev): -73.7776 -73.7776 -73.7753 -73.7753 -47.2345 -47.2345 -47.2345 -47.2345 -47.2343 -47.2343 -47.2342 -47.2342 -43.5568 -43.5568 -43.5567 -43.5567 -42.3633 -42.3633 -42.3631 -42.3631 -42.3463 -42.3463 -42.3463 -42.3463 -19.2811 -19.2811 -19.2809 -19.2809 -19.2786 -19.2786 -19.2782 -19.2782 -19.1081 -19.1081 -19.1074 -19.1074 -19.1052 -19.1052 -19.1048 -19.1048 -19.0977 -19.0977 -19.0974 -19.0974 -19.0929 -19.0929 -19.0928 -19.0928 -11.1914 -11.1914 -11.1443 -11.1443 -10.9024 -10.9024 -10.8743 -10.8743 -10.8033 -10.8033 -10.7489 -10.7489 -10.6939 -10.6939 -10.6693 -10.6693 -0.6898 -0.6898 -0.6281 -0.6281 -0.1769 -0.1769 -0.0924 -0.0924 -0.0033 -0.0033 0.0405 0.0405 0.3112 0.3112 0.3858 0.3858 0.4289 0.4289 0.4809 0.4809 0.6852 0.6852 0.7248 0.7248 0.7724 0.7724 0.8378 0.8378 0.8781 0.8781 0.9642 0.9642 1.2159 1.2159 1.3018 1.3018 1.4226 1.4226 1.4696 1.4696 1.6173 1.6173 1.6799 1.6799 1.7748 1.7748 1.7935 1.7935 4.4444 4.4444 4.4480 4.4480 4.5657 4.5657 4.5815 4.5815 4.6266 4.6266 4.6431 4.6431 5.2263 5.2263 5.2401 5.2401 5.5413 5.5413 5.5794 5.5794 8.5721 8.5721 8.9888 8.9888 9.5456 9.5456 9.6273 9.6273 9.7248 9.7248 9.8540 9.8540 10.3052 10.3052 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 0.9967 0.9967 0.9894 0.9894 0.7729 0.7729 0.5035 0.5035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 25843 PWs) bands (ev): -73.7772 -73.7772 -73.7747 -73.7747 -47.2344 -47.2344 -47.2344 -47.2344 -47.2339 -47.2339 -47.2339 -47.2339 -43.5571 -43.5571 -43.5570 -43.5570 -42.3633 -42.3633 -42.3631 -42.3631 -42.3471 -42.3471 -42.3471 -42.3471 -19.2836 -19.2836 -19.2831 -19.2831 -19.2808 -19.2808 -19.2801 -19.2801 -19.1123 -19.1123 -19.1111 -19.1111 -19.1087 -19.1087 -19.1080 -19.1080 -19.1001 -19.1001 -19.0993 -19.0993 -19.0907 -19.0907 -19.0905 -19.0905 -11.0933 -11.0933 -10.9992 -10.9992 -10.8268 -10.8268 -10.7764 -10.7764 -10.7519 -10.7519 -10.7461 -10.7461 -10.6841 -10.6841 -10.6449 -10.6449 -0.7741 -0.7741 -0.5744 -0.5744 -0.3568 -0.3568 -0.3154 -0.3154 -0.1784 -0.1784 -0.1102 -0.1102 0.0494 0.0494 0.0926 0.0926 0.1394 0.1394 0.3373 0.3373 0.5612 0.5612 0.6094 0.6094 0.7434 0.7434 0.7579 0.7579 0.8721 0.8721 0.9231 0.9231 0.9311 0.9311 1.0973 1.0973 1.2228 1.2228 1.4434 1.4434 1.6031 1.6031 1.6184 1.6184 1.7472 1.7472 1.7783 1.7783 4.4823 4.4823 4.5192 4.5192 4.5655 4.5655 4.5853 4.5853 4.6201 4.6201 4.6660 4.6660 5.3111 5.3111 5.3206 5.3206 5.4962 5.4962 5.6027 5.6027 8.9878 8.9878 9.1012 9.1012 9.6271 9.6271 9.7232 9.7232 9.7480 9.7480 9.8325 9.8325 10.7855 10.7855 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 0.9999 0.9999 0.9967 0.9967 0.9861 0.9861 0.8457 0.8457 0.1583 0.1583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1085 ( 25867 PWs) bands (ev): -73.7775 -73.7775 -73.7752 -73.7752 -47.2344 -47.2344 -47.2344 -47.2344 -47.2339 -47.2339 -47.2339 -47.2339 -43.5571 -43.5571 -43.5570 -43.5570 -42.3633 -42.3633 -42.3631 -42.3631 -42.3471 -42.3471 -42.3471 -42.3471 -19.2835 -19.2835 -19.2833 -19.2833 -19.2807 -19.2807 -19.2801 -19.2801 -19.1121 -19.1121 -19.1114 -19.1114 -19.1086 -19.1086 -19.1081 -19.1081 -19.1001 -19.1001 -19.0993 -19.0993 -19.0906 -19.0906 -19.0905 -19.0905 -11.0749 -11.0749 -11.0298 -11.0298 -10.7999 -10.7999 -10.7744 -10.7744 -10.7581 -10.7581 -10.7571 -10.7571 -10.6739 -10.6739 -10.6546 -10.6546 -0.7440 -0.7440 -0.6481 -0.6481 -0.3488 -0.3488 -0.2776 -0.2776 -0.1928 -0.1928 -0.0238 -0.0238 0.0265 0.0265 0.0487 0.0487 0.1906 0.1906 0.3046 0.3046 0.5489 0.5489 0.6373 0.6373 0.6924 0.6924 0.7302 0.7302 0.7537 0.7537 0.8688 0.8688 1.1207 1.1207 1.1673 1.1673 1.2676 1.2676 1.3604 1.3604 1.5598 1.5598 1.6862 1.6862 1.7260 1.7260 1.7622 1.7622 4.4986 4.4986 4.5329 4.5329 4.5532 4.5532 4.5812 4.5812 4.6206 4.6206 4.6463 4.6463 5.2983 5.2983 5.3060 5.3060 5.5353 5.5353 5.5854 5.5854 9.0195 9.0195 9.1247 9.1247 9.3498 9.3498 9.5648 9.5648 9.9610 9.9610 10.1529 10.1529 10.6023 10.6023 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 0.9997 0.9997 0.9987 0.9987 0.9897 0.9897 0.8415 0.8415 0.4451 0.4451 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1857-0.0000 ( 25859 PWs) bands (ev): -73.7773 -73.7773 -73.7750 -73.7750 -47.2343 -47.2343 -47.2343 -47.2343 -47.2341 -47.2341 -47.2340 -47.2340 -43.5571 -43.5571 -43.5570 -43.5570 -42.3633 -42.3633 -42.3631 -42.3631 -42.3471 -42.3471 -42.3471 -42.3471 -19.2830 -19.2830 -19.2826 -19.2826 -19.2812 -19.2812 -19.2807 -19.2807 -19.1119 -19.1119 -19.1111 -19.1111 -19.1093 -19.1093 -19.1087 -19.1087 -19.0975 -19.0975 -19.0970 -19.0970 -19.0928 -19.0928 -19.0925 -19.0925 -11.0377 -11.0377 -10.9743 -10.9743 -10.8325 -10.8325 -10.8083 -10.8083 -10.7808 -10.7808 -10.7182 -10.7182 -10.7119 -10.7119 -10.6697 -10.6697 -0.6993 -0.6993 -0.5847 -0.5847 -0.2930 -0.2930 -0.2373 -0.2373 -0.0682 -0.0682 -0.0266 -0.0266 0.0037 0.0037 0.0122 0.0122 0.1848 0.1848 0.3374 0.3374 0.5616 0.5616 0.6249 0.6249 0.7158 0.7158 0.7278 0.7278 0.8283 0.8283 0.9707 0.9707 1.0566 1.0566 1.1000 1.1000 1.1557 1.1557 1.3890 1.3890 1.4126 1.4126 1.5485 1.5485 1.6239 1.6239 1.7537 1.7537 4.4908 4.4908 4.5153 4.5153 4.5566 4.5566 4.5889 4.5889 4.6268 4.6268 4.6451 4.6451 5.2191 5.2191 5.2231 5.2231 5.5631 5.5631 5.6098 5.6098 9.3252 9.3252 9.3367 9.3367 9.5772 9.5772 9.7305 9.7305 10.1764 10.1764 10.2902 10.2902 10.7882 10.7882 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 0.9999 0.9999 0.9983 0.9983 0.9820 0.9820 0.7707 0.7707 0.4666 0.4666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1857 0.1085 ( 25831 PWs) bands (ev): -73.7768 -73.7768 -73.7745 -73.7745 -47.2343 -47.2343 -47.2343 -47.2343 -47.2341 -47.2341 -47.2340 -47.2340 -43.5571 -43.5571 -43.5570 -43.5570 -42.3633 -42.3633 -42.3631 -42.3631 -42.3471 -42.3471 -42.3470 -42.3470 -19.2829 -19.2829 -19.2827 -19.2827 -19.2811 -19.2811 -19.2807 -19.2807 -19.1117 -19.1117 -19.1113 -19.1113 -19.1091 -19.1091 -19.1088 -19.1088 -19.0975 -19.0975 -19.0970 -19.0970 -19.0928 -19.0928 -19.0925 -19.0925 -11.0241 -11.0241 -10.9929 -10.9929 -10.8300 -10.8300 -10.8158 -10.8158 -10.7623 -10.7623 -10.7320 -10.7320 -10.6979 -10.6979 -10.6782 -10.6782 -0.6806 -0.6806 -0.6217 -0.6217 -0.2444 -0.2444 -0.2188 -0.2188 -0.1339 -0.1339 -0.0671 -0.0671 -0.0108 -0.0108 0.0391 0.0391 0.2834 0.2834 0.3192 0.3192 0.5610 0.5610 0.6507 0.6507 0.6764 0.6764 0.7588 0.7588 0.8161 0.8161 0.8796 0.8796 1.0313 1.0313 1.0802 1.0802 1.2485 1.2485 1.3379 1.3379 1.5250 1.5250 1.5370 1.5370 1.6245 1.6245 1.7063 1.7063 4.5035 4.5035 4.5241 4.5241 4.5580 4.5580 4.5796 4.5796 4.6308 4.6308 4.6379 4.6379 5.2265 5.2265 5.2361 5.2361 5.5672 5.5672 5.5921 5.5921 9.2865 9.2865 9.3477 9.3477 9.6021 9.6021 9.8152 9.8152 10.0213 10.0213 10.2612 10.2612 10.6786 10.6786 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 0.9998 0.9998 0.9981 0.9981 0.9908 0.9908 0.7152 0.7152 0.5971 0.5971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.0000 ( 25804 PWs) bands (ev): -73.7772 -73.7772 -73.7735 -73.7735 -47.2343 -47.2343 -47.2343 -47.2343 -47.2338 -47.2338 -47.2338 -47.2338 -43.5573 -43.5573 -43.5572 -43.5572 -42.3633 -42.3633 -42.3631 -42.3631 -42.3475 -42.3475 -42.3474 -42.3474 -19.2842 -19.2842 -19.2838 -19.2838 -19.2825 -19.2825 -19.2818 -19.2818 -19.1144 -19.1144 -19.1133 -19.1133 -19.1109 -19.1109 -19.1103 -19.1103 -19.0991 -19.0991 -19.0988 -19.0988 -19.0904 -19.0904 -19.0902 -19.0902 -10.9310 -10.9310 -10.9230 -10.9230 -10.8318 -10.8318 -10.7786 -10.7786 -10.7398 -10.7398 -10.7393 -10.7393 -10.6904 -10.6904 -10.6382 -10.6382 -0.9894 -0.9894 -0.5928 -0.5928 -0.5727 -0.5727 -0.3807 -0.3807 -0.2067 -0.2067 -0.1606 -0.1606 -0.0718 -0.0718 0.0738 0.0738 0.2909 0.2909 0.3309 0.3309 0.3423 0.3423 0.6719 0.6719 0.7011 0.7011 0.7969 0.7969 0.8556 0.8556 0.8910 0.8910 0.9803 0.9803 1.0378 1.0378 1.1269 1.1269 1.3678 1.3678 1.3981 1.3981 1.4130 1.4130 1.7535 1.7535 1.7865 1.7865 4.4475 4.4475 4.5098 4.5098 4.5405 4.5405 4.5998 4.5998 4.6343 4.6343 4.6893 4.6893 5.3885 5.3885 5.3917 5.3917 5.4458 5.4458 5.6612 5.6612 8.8020 8.8020 9.3917 9.3917 9.5073 9.5073 9.6154 9.6154 9.6773 9.6773 10.3465 10.3465 10.4665 10.4665 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 0.9999 0.9999 0.9995 0.9995 0.9608 0.9608 0.6598 0.6598 0.0329 0.0329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.1085 ( 25862 PWs) bands (ev): -73.7780 -73.7780 -73.7749 -73.7749 -47.2343 -47.2343 -47.2343 -47.2343 -47.2338 -47.2338 -47.2338 -47.2338 -43.5573 -43.5573 -43.5572 -43.5572 -42.3633 -42.3633 -42.3631 -42.3631 -42.3475 -42.3475 -42.3474 -42.3474 -19.2841 -19.2841 -19.2839 -19.2839 -19.2823 -19.2823 -19.2820 -19.2820 -19.1142 -19.1142 -19.1136 -19.1136 -19.1107 -19.1107 -19.1104 -19.1104 -19.0990 -19.0990 -19.0989 -19.0989 -19.0904 -19.0904 -19.0903 -19.0903 -10.9290 -10.9290 -10.9250 -10.9250 -10.8216 -10.8216 -10.7963 -10.7963 -10.7397 -10.7397 -10.7394 -10.7394 -10.6730 -10.6730 -10.6482 -10.6482 -0.9152 -0.9152 -0.7281 -0.7281 -0.4800 -0.4800 -0.3366 -0.3366 -0.2740 -0.2740 -0.1849 -0.1849 -0.1308 -0.1308 -0.0992 -0.0992 0.3896 0.3896 0.4362 0.4362 0.5585 0.5585 0.6567 0.6567 0.6885 0.6885 0.7200 0.7200 0.8157 0.8157 0.9351 0.9351 0.9657 0.9657 1.0371 1.0371 1.0922 1.0922 1.2653 1.2653 1.5080 1.5080 1.5219 1.5219 1.6846 1.6846 1.7035 1.7035 4.4629 4.4629 4.5030 4.5030 4.5600 4.5600 4.5931 4.5931 4.6339 4.6339 4.6604 4.6604 5.3877 5.3877 5.3897 5.3897 5.4858 5.4858 5.5912 5.5912 8.9545 8.9545 9.2612 9.2612 9.6560 9.6560 9.7692 9.7692 9.8342 9.8342 10.0839 10.0839 10.1636 10.1636 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 0.9978 0.9978 0.9756 0.9756 0.6651 0.6651 0.2217 0.2217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.1857 0.0000 ( 25830 PWs) bands (ev): -73.7769 -73.7769 -73.7745 -73.7745 -47.2342 -47.2342 -47.2342 -47.2342 -47.2340 -47.2340 -47.2339 -47.2339 -43.5573 -43.5573 -43.5572 -43.5572 -42.3633 -42.3633 -42.3631 -42.3631 -42.3475 -42.3475 -42.3474 -42.3474 -19.2838 -19.2838 -19.2832 -19.2832 -19.2829 -19.2829 -19.2823 -19.2823 -19.1137 -19.1137 -19.1128 -19.1128 -19.1120 -19.1120 -19.1112 -19.1112 -19.0967 -19.0967 -19.0965 -19.0965 -19.0925 -19.0925 -19.0922 -19.0922 -10.8889 -10.8889 -10.8833 -10.8833 -10.7973 -10.7973 -10.7836 -10.7836 -10.7822 -10.7822 -10.7444 -10.7444 -10.7266 -10.7266 -10.6742 -10.6742 -0.8932 -0.8932 -0.6682 -0.6682 -0.5195 -0.5195 -0.3089 -0.3089 -0.1668 -0.1668 -0.1496 -0.1496 -0.1011 -0.1011 -0.0295 -0.0295 0.3934 0.3934 0.4243 0.4243 0.4587 0.4587 0.6274 0.6274 0.7007 0.7007 0.7951 0.7951 0.8186 0.8186 0.8504 0.8504 0.9688 0.9688 1.0691 1.0691 1.2062 1.2062 1.2410 1.2410 1.2600 1.2600 1.5137 1.5137 1.5525 1.5525 1.7044 1.7044 4.4598 4.4598 4.4941 4.4941 4.5489 4.5489 4.5950 4.5950 4.6341 4.6341 4.6559 4.6559 5.3227 5.3227 5.3254 5.3254 5.5309 5.5309 5.6324 5.6324 9.2146 9.2146 9.3294 9.3294 9.4180 9.4180 9.9050 9.9050 10.2943 10.2943 10.3531 10.3531 10.5894 10.5894 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 0.9990 0.9990 0.9721 0.9721 0.6621 0.6621 0.2839 0.2839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.1857 0.1085 ( 25862 PWs) bands (ev): -73.7774 -73.7774 -73.7752 -73.7752 -47.2342 -47.2342 -47.2342 -47.2342 -47.2340 -47.2340 -47.2339 -47.2339 -43.5573 -43.5573 -43.5572 -43.5572 -42.3633 -42.3633 -42.3631 -42.3631 -42.3475 -42.3475 -42.3475 -42.3475 -19.2837 -19.2837 -19.2835 -19.2835 -19.2827 -19.2827 -19.2824 -19.2824 -19.1136 -19.1136 -19.1131 -19.1131 -19.1117 -19.1117 -19.1113 -19.1113 -19.0967 -19.0967 -19.0966 -19.0966 -19.0924 -19.0924 -19.0923 -19.0923 -10.8875 -10.8875 -10.8847 -10.8847 -10.7892 -10.7892 -10.7833 -10.7833 -10.7826 -10.7826 -10.7673 -10.7673 -10.7039 -10.7039 -10.6822 -10.6822 -0.8362 -0.8362 -0.7195 -0.7195 -0.4417 -0.4417 -0.2666 -0.2666 -0.2290 -0.2290 -0.2106 -0.2106 -0.1746 -0.1746 -0.1142 -0.1142 0.4282 0.4282 0.4896 0.4896 0.5017 0.5017 0.6139 0.6139 0.6962 0.6962 0.8384 0.8384 0.8722 0.8722 0.9173 0.9173 0.9352 0.9352 0.9814 0.9814 1.2172 1.2172 1.3238 1.3238 1.3493 1.3493 1.4601 1.4601 1.4905 1.4905 1.6163 1.6163 4.4673 4.4673 4.4858 4.4858 4.5612 4.5612 4.5852 4.5852 4.6361 4.6361 4.6448 4.6448 5.3210 5.3210 5.3233 5.3233 5.5494 5.5494 5.5975 5.5975 9.2988 9.2988 9.3540 9.3540 9.6082 9.6082 9.9150 9.9150 10.0784 10.0784 10.1345 10.1345 10.4847 10.4847 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 0.9976 0.9976 0.9862 0.9862 0.6290 0.6290 0.4729 0.4729 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1857-0.1085 ( 25887 PWs) bands (ev): -73.7778 -73.7778 -73.7754 -73.7754 -47.2346 -47.2346 -47.2346 -47.2346 -47.2344 -47.2344 -47.2343 -47.2343 -43.5566 -43.5566 -43.5565 -43.5565 -42.3633 -42.3633 -42.3631 -42.3631 -42.3459 -42.3459 -42.3459 -42.3459 -19.2802 -19.2802 -19.2799 -19.2799 -19.2776 -19.2776 -19.2772 -19.2772 -19.1064 -19.1064 -19.1060 -19.1060 -19.1041 -19.1041 -19.1036 -19.1036 -19.0969 -19.0969 -19.0967 -19.0967 -19.0926 -19.0926 -19.0924 -19.0924 -11.2604 -11.2604 -11.2083 -11.2083 -10.9363 -10.9363 -10.9030 -10.9030 -10.8261 -10.8261 -10.7655 -10.7655 -10.6978 -10.6978 -10.6724 -10.6724 -0.7768 -0.7768 -0.6938 -0.6938 -0.2467 -0.2467 -0.0793 -0.0793 -0.0419 -0.0419 0.0169 0.0169 0.4804 0.4804 0.5044 0.5044 0.6485 0.6485 0.6855 0.6855 0.6934 0.6934 0.8453 0.8453 0.9438 0.9438 0.9564 0.9564 1.0067 1.0067 1.0859 1.0859 1.3734 1.3734 1.4087 1.4087 1.5050 1.5050 1.6230 1.6230 1.7158 1.7158 1.7588 1.7588 1.7694 1.7694 1.8438 1.8438 4.2808 4.2808 4.2821 4.2821 4.5937 4.5937 4.5972 4.5972 4.6599 4.6599 4.6760 4.6760 5.3836 5.3836 5.3848 5.3848 5.4881 5.4881 5.5590 5.5590 8.1062 8.1062 8.6399 8.6399 9.1580 9.1580 9.2541 9.2541 9.3875 9.3875 9.6137 9.6137 9.8530 9.8530 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 0.9745 0.9745 0.9674 0.9674 0.2279 0.2279 0.0826 0.0826 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1667 0.1857-0.1085 ( 25879 PWs) bands (ev): -73.7776 -73.7776 -73.7753 -73.7753 -47.2345 -47.2345 -47.2345 -47.2345 -47.2343 -47.2343 -47.2342 -47.2342 -43.5568 -43.5568 -43.5567 -43.5567 -42.3633 -42.3633 -42.3631 -42.3631 -42.3463 -42.3463 -42.3463 -42.3463 -19.2811 -19.2811 -19.2809 -19.2809 -19.2786 -19.2786 -19.2782 -19.2782 -19.1081 -19.1081 -19.1074 -19.1074 -19.1052 -19.1052 -19.1048 -19.1048 -19.0977 -19.0977 -19.0974 -19.0974 -19.0929 -19.0929 -19.0928 -19.0928 -11.1914 -11.1914 -11.1443 -11.1443 -10.9024 -10.9024 -10.8743 -10.8743 -10.8033 -10.8033 -10.7489 -10.7489 -10.6939 -10.6939 -10.6693 -10.6693 -0.6898 -0.6898 -0.6281 -0.6281 -0.1769 -0.1769 -0.0924 -0.0924 -0.0032 -0.0032 0.0405 0.0405 0.3112 0.3112 0.3858 0.3858 0.4289 0.4289 0.4809 0.4809 0.6852 0.6852 0.7248 0.7248 0.7724 0.7724 0.8378 0.8378 0.8782 0.8782 0.9641 0.9641 1.2159 1.2159 1.3018 1.3018 1.4227 1.4227 1.4696 1.4696 1.6173 1.6173 1.6800 1.6800 1.7747 1.7747 1.7935 1.7935 4.4441 4.4441 4.4482 4.4482 4.5656 4.5656 4.5816 4.5816 4.6267 4.6267 4.6430 4.6430 5.2258 5.2258 5.2406 5.2406 5.5416 5.5416 5.5792 5.5792 8.5721 8.5721 8.9888 8.9888 9.5456 9.5456 9.6272 9.6272 9.7248 9.7248 9.8541 9.8541 10.3053 10.3053 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 0.9967 0.9967 0.9894 0.9894 0.7724 0.7724 0.5045 0.5045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1857-0.1085 ( 25831 PWs) bands (ev): -73.7768 -73.7768 -73.7745 -73.7745 -47.2343 -47.2343 -47.2343 -47.2343 -47.2341 -47.2341 -47.2340 -47.2340 -43.5571 -43.5571 -43.5570 -43.5570 -42.3633 -42.3633 -42.3631 -42.3631 -42.3471 -42.3471 -42.3470 -42.3470 -19.2829 -19.2829 -19.2827 -19.2827 -19.2811 -19.2811 -19.2807 -19.2807 -19.1117 -19.1117 -19.1113 -19.1113 -19.1091 -19.1091 -19.1088 -19.1088 -19.0975 -19.0975 -19.0970 -19.0970 -19.0928 -19.0928 -19.0925 -19.0925 -11.0241 -11.0241 -10.9929 -10.9929 -10.8300 -10.8300 -10.8158 -10.8158 -10.7623 -10.7623 -10.7321 -10.7321 -10.6979 -10.6979 -10.6782 -10.6782 -0.6806 -0.6806 -0.6217 -0.6217 -0.2443 -0.2443 -0.2188 -0.2188 -0.1339 -0.1339 -0.0670 -0.0670 -0.0108 -0.0108 0.0391 0.0391 0.2834 0.2834 0.3192 0.3192 0.5610 0.5610 0.6507 0.6507 0.6763 0.6763 0.7588 0.7588 0.8161 0.8161 0.8796 0.8796 1.0312 1.0312 1.0802 1.0802 1.2485 1.2485 1.3380 1.3380 1.5250 1.5250 1.5369 1.5369 1.6245 1.6245 1.7063 1.7063 4.5034 4.5034 4.5242 4.5242 4.5581 4.5581 4.5796 4.5796 4.6308 4.6308 4.6379 4.6379 5.2260 5.2260 5.2367 5.2367 5.5675 5.5675 5.5917 5.5917 9.2865 9.2865 9.3477 9.3477 9.6020 9.6020 9.8154 9.8154 10.0213 10.0213 10.2612 10.2612 10.6786 10.6786 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 0.9998 0.9998 0.9981 0.9981 0.9908 0.9908 0.7150 0.7150 0.5976 0.5976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.5000 0.1857-0.1085 ( 25862 PWs) bands (ev): -73.7774 -73.7774 -73.7752 -73.7752 -47.2342 -47.2342 -47.2342 -47.2342 -47.2340 -47.2340 -47.2339 -47.2339 -43.5573 -43.5573 -43.5572 -43.5572 -42.3633 -42.3633 -42.3631 -42.3631 -42.3475 -42.3475 -42.3475 -42.3475 -19.2837 -19.2837 -19.2835 -19.2835 -19.2827 -19.2827 -19.2824 -19.2824 -19.1136 -19.1136 -19.1131 -19.1131 -19.1117 -19.1117 -19.1113 -19.1113 -19.0967 -19.0967 -19.0966 -19.0966 -19.0924 -19.0924 -19.0923 -19.0923 -10.8875 -10.8875 -10.8847 -10.8847 -10.7892 -10.7892 -10.7833 -10.7833 -10.7826 -10.7826 -10.7673 -10.7673 -10.7039 -10.7039 -10.6822 -10.6822 -0.8362 -0.8362 -0.7195 -0.7195 -0.4417 -0.4417 -0.2666 -0.2666 -0.2290 -0.2290 -0.2107 -0.2107 -0.1745 -0.1745 -0.1142 -0.1142 0.4283 0.4283 0.4895 0.4895 0.5016 0.5016 0.6140 0.6140 0.6960 0.6960 0.8385 0.8385 0.8723 0.8723 0.9173 0.9173 0.9351 0.9351 0.9814 0.9814 1.2173 1.2173 1.3238 1.3238 1.3493 1.3493 1.4601 1.4601 1.4905 1.4905 1.6163 1.6163 4.4673 4.4673 4.4858 4.4858 4.5613 4.5613 4.5851 4.5851 4.6361 4.6361 4.6447 4.6447 5.3208 5.3208 5.3235 5.3235 5.5493 5.5493 5.5976 5.5976 9.2989 9.2989 9.3539 9.3539 9.6082 9.6082 9.9150 9.9150 10.0784 10.0784 10.1347 10.1347 10.4847 10.4847 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 0.9976 0.9976 0.9863 0.9863 0.6286 0.6286 0.4733 0.4733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.6433 ev ! total energy = -1076.94123086 Ry Harris-Foulkes estimate = -1076.94123086 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -715.47090791 Ry hartree contribution = 393.46264307 Ry xc contribution = -191.43856616 Ry ewald contribution = -563.49191254 Ry smearing contrib. (-TS) = -0.00248731 Ry convergence has been achieved in 25 iterations Writing output data file Na2MnCl4.save init_run : 6.18s CPU 6.40s WALL ( 1 calls) electrons : 431.86s CPU 435.41s WALL ( 1 calls) Called by init_run: wfcinit : 5.80s CPU 5.93s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 366.03s CPU 368.90s WALL ( 26 calls) sum_band : 62.00s CPU 62.63s WALL ( 26 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 26 calls) v_h : 0.02s CPU 0.02s WALL ( 26 calls) v_xc : 0.16s CPU 0.17s WALL ( 26 calls) newd : 3.35s CPU 3.37s WALL ( 26 calls) mix_rho : 0.27s CPU 0.27s WALL ( 26 calls) Called by c_bands: init_us_2 : 1.30s CPU 1.50s WALL ( 1060 calls) cegterg : 344.94s CPU 347.59s WALL ( 520 calls) Called by sum_band: sum_band:bec : 5.40s CPU 5.45s WALL ( 520 calls) addusdens : 1.28s CPU 1.29s WALL ( 26 calls) Called by *egterg: h_psi : 230.80s CPU 233.38s WALL ( 1616 calls) s_psi : 23.72s CPU 23.77s WALL ( 1616 calls) g_psi : 0.41s CPU 0.39s WALL ( 1076 calls) cdiaghg : 45.07s CPU 45.30s WALL ( 1576 calls) cegterg:over : 17.14s CPU 17.10s WALL ( 1076 calls) cegterg:upda : 10.97s CPU 10.89s WALL ( 1076 calls) cegterg:last : 6.80s CPU 6.79s WALL ( 520 calls) cdiaghg:chol : 1.97s CPU 2.00s WALL ( 1576 calls) cdiaghg:inve : 1.45s CPU 1.54s WALL ( 1576 calls) cdiaghg:para : 3.13s CPU 3.16s WALL ( 3152 calls) Called by h_psi: h_psi:vloc : 183.77s CPU 186.27s WALL ( 1616 calls) h_psi:vnl : 45.80s CPU 45.85s WALL ( 1616 calls) add_vuspsi : 23.92s CPU 24.02s WALL ( 1616 calls) General routines calbec : 31.72s CPU 31.64s WALL ( 2136 calls) fft : 0.50s CPU 0.49s WALL ( 800 calls) ffts : 0.10s CPU 0.12s WALL ( 208 calls) fftw : 218.00s CPU 221.29s WALL ( 803236 calls) interpolate : 0.25s CPU 0.25s WALL ( 208 calls) Parallel routines fft_scatter : 124.85s CPU 126.95s WALL ( 804244 calls) PWSCF : 7m32.17s CPU 7m43.46s WALL This run was terminated on: 9:36:40 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=