Program PWSCF v.5.4.0 starts on 22Mar2017 at 2:53:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 33 9 2200 2151 305 Max 35 34 10 2209 2180 312 Sum 2453 2433 665 158565 155815 22115 bravais-lattice index = 14 lattice parameter (alat) = 9.7774 a.u. unit-cell volume = 1611.6209 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 164.00 number of Kohn-Sham states= 196 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)= 9.777442 celldm(2)= 1.000000 celldm(3)= 1.724198 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.724198 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.579980 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) O 6.00 15.99940 O( 1.00) F 7.00 18.99840 F( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8620990 ) isym = 3 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.2500000 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4310495 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.2500000 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4310495 ) double point group C_4 (4) there are 8 classes and 4 irreducible representations the character table: E -E C4 -C4 C2 -C2 C4^3 -C4^3 G_5 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_6 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_8 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 imaginary part E -E C4 -C4 C2 -C2 C4^3 -C4^3 G_5 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 G_6 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_7 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 G_8 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C4 4 90 deg rotation - cart. axis [0,0,1] -C4 -4 90 deg rotation - cart. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C4^3 3 90 deg rotation - cart. axis [0,0,-1] -C4^3 -3 90 deg rotation - cart. axis [0,0,-1] E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1933266), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1933266), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1933266), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1933266), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.1933266), wk = 0.1066667 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1933266), wk = 0.1066667 k( 13) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0533333 k( 14) = ( 0.4000000 0.2000000 -0.1933266), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1066667 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 k( 13) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0533333 k( 14) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.1066667 Dense grid: 158565 G-vectors FFT dimensions: ( 60, 60, 100) Smooth grid: 155815 G-vectors FFT dimensions: ( 60, 60, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.60 Mb ( 536, 196) NL pseudopotentials 1.47 Mb ( 268, 360) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2202) G-vector shells 0.01 Mb ( 1094) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.41 Mb ( 536, 784) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 2.15 Mb ( 360, 2, 196) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 163.99433, renormalised to 164.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 30.7 secs total energy = -1388.24464544 Ry Harris-Foulkes estimate = -1404.11899691 Ry estimated scf accuracy < 18.85379636 Ry iteration # 2 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 68.6 secs total energy = -1378.70338629 Ry Harris-Foulkes estimate = -1437.85277006 Ry estimated scf accuracy < 218.91417683 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 98.7 secs total energy = -1399.71671862 Ry Harris-Foulkes estimate = -1400.95480591 Ry estimated scf accuracy < 4.17094161 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-03, avg # of iterations = 2.0 total cpu time spent up to now is 117.5 secs total energy = -1400.01910336 Ry Harris-Foulkes estimate = -1400.13776541 Ry estimated scf accuracy < 0.96641195 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-04, avg # of iterations = 1.0 total cpu time spent up to now is 133.8 secs total energy = -1399.92937062 Ry Harris-Foulkes estimate = -1400.04654389 Ry estimated scf accuracy < 0.54641088 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-04, avg # of iterations = 2.2 total cpu time spent up to now is 151.1 secs total energy = -1399.93727174 Ry Harris-Foulkes estimate = -1399.97618368 Ry estimated scf accuracy < 0.09848312 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-05, avg # of iterations = 5.2 total cpu time spent up to now is 177.3 secs total energy = -1399.96109089 Ry Harris-Foulkes estimate = -1399.96264406 Ry estimated scf accuracy < 0.00382853 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 3.6 total cpu time spent up to now is 205.8 secs total energy = -1399.95988856 Ry Harris-Foulkes estimate = -1399.96353852 Ry estimated scf accuracy < 0.01353777 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 3.3 total cpu time spent up to now is 226.8 secs total energy = -1399.96202014 Ry Harris-Foulkes estimate = -1399.96220673 Ry estimated scf accuracy < 0.00160743 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.80E-07, avg # of iterations = 1.0 total cpu time spent up to now is 243.3 secs total energy = -1399.96196787 Ry Harris-Foulkes estimate = -1399.96208734 Ry estimated scf accuracy < 0.00051682 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-07, avg # of iterations = 1.5 total cpu time spent up to now is 260.7 secs total energy = -1399.96203114 Ry Harris-Foulkes estimate = -1399.96203385 Ry estimated scf accuracy < 0.00001072 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-09, avg # of iterations = 4.1 total cpu time spent up to now is 289.1 secs total energy = -1399.96203698 Ry Harris-Foulkes estimate = -1399.96203745 Ry estimated scf accuracy < 0.00000374 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-09, avg # of iterations = 1.0 total cpu time spent up to now is 306.3 secs total energy = -1399.96203684 Ry Harris-Foulkes estimate = -1399.96203709 Ry estimated scf accuracy < 0.00000098 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-10, avg # of iterations = 3.0 total cpu time spent up to now is 326.8 secs total energy = -1399.96203700 Ry Harris-Foulkes estimate = -1399.96203701 Ry estimated scf accuracy < 0.00000009 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-11, avg # of iterations = 2.1 total cpu time spent up to now is 344.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19423 PWs) bands (ev): -68.7149 -68.7149 -68.7136 -68.7136 -68.7136 -68.7136 -68.7124 -68.7124 -40.9728 -40.9728 -40.9712 -40.9712 -40.9689 -40.9689 -40.9672 -40.9672 -39.9492 -39.9492 -39.9461 -39.9461 -39.9450 -39.9450 -39.9418 -39.9418 -39.5792 -39.5792 -39.5760 -39.5760 -39.5686 -39.5686 -39.5657 -39.5657 -19.3589 -19.3589 -19.0668 -19.0668 -19.0655 -19.0655 -18.8631 -18.8631 -18.4870 -18.4870 -18.4861 -18.4861 -18.4823 -18.4823 -18.3810 -18.3810 -18.2084 -18.2084 -18.1735 -18.1735 -18.1711 -18.1711 -18.1511 -18.1511 -13.8561 -13.8561 -13.8506 -13.8506 -13.8506 -13.8506 -13.8284 -13.8284 -2.8255 -2.8255 -2.5287 -2.5287 -2.5285 -2.5285 -2.3018 -2.3018 -2.0807 -2.0807 -2.0508 -2.0508 -2.0501 -2.0501 -2.0074 -2.0074 -1.7174 -1.7174 -1.3989 -1.3989 -1.3929 -1.3929 -1.1925 -1.1925 -1.1796 -1.1796 -1.1129 -1.1129 -1.1086 -1.1086 -0.9227 -0.9227 -0.7767 -0.7767 -0.7065 -0.7065 -0.7064 -0.7064 -0.6956 -0.6956 -0.5666 -0.5666 -0.5586 -0.5586 -0.4713 -0.4713 -0.2826 -0.2826 -0.1442 -0.1442 -0.1207 -0.1207 0.0477 0.0477 0.0553 0.0553 0.0673 0.0673 0.5804 0.5804 0.5833 0.5833 0.6007 0.6007 0.8818 0.8818 0.9772 0.9772 1.0211 1.0211 1.0474 1.0474 1.1259 1.1259 1.1421 1.1421 1.1473 1.1473 1.2623 1.2623 1.2719 1.2719 1.3738 1.3738 1.4588 1.4588 1.5437 1.5437 1.7425 1.7425 1.7520 1.7520 1.7891 1.7891 1.9084 1.9084 4.5119 4.5119 4.5341 4.5341 4.6335 4.6335 4.6900 4.6900 5.2647 5.2647 5.3423 5.3423 5.3474 5.3474 5.4802 5.4802 5.5107 5.5107 5.7857 5.7857 5.8103 5.8103 5.8191 5.8191 6.6633 6.6633 6.8344 6.8344 6.8386 6.8386 7.4850 7.4850 8.0533 8.0533 8.1863 8.1863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.7337 0.7337 0.0414 0.0414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1933 ( 19440 PWs) bands (ev): -68.7148 -68.7148 -68.7139 -68.7139 -68.7138 -68.7138 -68.7134 -68.7134 -40.9731 -40.9725 -40.9720 -40.9705 -40.9695 -40.9681 -40.9676 -40.9671 -39.9490 -39.9486 -39.9479 -39.9471 -39.9443 -39.9432 -39.9427 -39.9420 -39.5804 -39.5792 -39.5764 -39.5726 -39.5721 -39.5683 -39.5658 -39.5647 -19.3179 -19.3174 -19.2079 -19.2068 -18.9471 -18.9457 -18.8816 -18.8807 -18.4920 -18.4911 -18.4862 -18.4857 -18.4563 -18.4554 -18.4069 -18.4066 -18.2016 -18.2006 -18.1877 -18.1859 -18.1617 -18.1593 -18.1542 -18.1526 -13.8561 -13.8557 -13.8549 -13.8545 -13.8427 -13.8423 -13.8331 -13.8327 -2.7581 -2.7580 -2.6460 -2.6457 -2.3875 -2.3873 -2.3131 -2.3121 -2.1321 -2.1309 -2.1096 -2.1073 -1.9944 -1.9924 -1.9189 -1.9176 -1.6924 -1.6904 -1.6324 -1.6308 -1.3929 -1.3847 -1.2855 -1.2801 -1.2329 -1.2246 -1.2012 -1.1941 -1.0204 -1.0176 -0.9809 -0.9752 -0.8207 -0.8158 -0.8088 -0.8016 -0.7445 -0.7392 -0.6095 -0.6047 -0.4744 -0.4707 -0.3746 -0.3723 -0.3334 -0.3330 -0.3298 -0.3240 -0.0985 -0.0983 -0.0390 -0.0366 -0.0133 -0.0122 0.0895 0.1008 0.2957 0.2965 0.4406 0.4458 0.5451 0.5510 0.5992 0.6126 0.8586 0.8644 0.8930 0.8982 0.8983 0.9114 0.9271 0.9480 1.1245 1.1354 1.1399 1.1407 1.2151 1.2348 1.2873 1.3031 1.3155 1.3246 1.3932 1.4101 1.4124 1.4276 1.5433 1.5583 1.7598 1.7628 1.7631 1.7746 1.7823 1.7890 1.8407 1.8453 4.5168 4.5349 4.5882 4.5910 4.5976 4.6079 4.6670 4.6730 5.2763 5.2851 5.3140 5.3209 5.3546 5.3642 5.4110 5.4253 5.5665 5.5874 5.6875 5.7119 5.8318 5.8376 5.8502 5.8578 6.6658 6.6658 6.7080 6.7095 7.0615 7.0675 7.3341 7.3390 8.0862 8.0871 8.1653 8.1667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9997 0.9871 0.9843 0.9746 0.9476 0.1895 0.1315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 19456 PWs) bands (ev): -68.7154 -68.7154 -68.7147 -68.7147 -68.7139 -68.7139 -68.7132 -68.7132 -40.9729 -40.9726 -40.9713 -40.9711 -40.9692 -40.9690 -40.9676 -40.9674 -39.9506 -39.9496 -39.9472 -39.9463 -39.9450 -39.9441 -39.9417 -39.9407 -39.5798 -39.5791 -39.5765 -39.5757 -39.5692 -39.5684 -39.5660 -39.5653 -19.3260 -19.3255 -19.0819 -19.0813 -19.0491 -19.0489 -18.8619 -18.8618 -18.5173 -18.5169 -18.5061 -18.5058 -18.4600 -18.4585 -18.3818 -18.3814 -18.2136 -18.2134 -18.1783 -18.1772 -18.1736 -18.1723 -18.1503 -18.1493 -13.8710 -13.8706 -13.8534 -13.8531 -13.8484 -13.8475 -13.8251 -13.8243 -2.7949 -2.7943 -2.5662 -2.5658 -2.4877 -2.4869 -2.3443 -2.3436 -2.0730 -2.0693 -2.0310 -2.0299 -1.9668 -1.9614 -1.9410 -1.9374 -1.7118 -1.7068 -1.5556 -1.5508 -1.4743 -1.4709 -1.3124 -1.3053 -1.1903 -1.1878 -1.1236 -1.1194 -1.0382 -1.0332 -0.8989 -0.8900 -0.8318 -0.8271 -0.7840 -0.7824 -0.6934 -0.6921 -0.5338 -0.5270 -0.4835 -0.4756 -0.4257 -0.4230 -0.3373 -0.3298 -0.2007 -0.1955 -0.1176 -0.1150 -0.0629 -0.0590 0.0199 0.0267 0.1154 0.1238 0.1958 0.1996 0.4985 0.5103 0.5673 0.5829 0.5958 0.6048 0.6977 0.7151 0.8472 0.8522 0.8656 0.8769 0.9672 0.9778 1.0865 1.0901 1.1289 1.1361 1.1874 1.1986 1.2438 1.2462 1.2745 1.2830 1.3607 1.3631 1.4370 1.4376 1.5333 1.5390 1.6560 1.6640 1.7075 1.7104 1.7623 1.7653 1.8934 1.8987 4.5239 4.5276 4.5804 4.5851 4.6500 4.6525 4.6926 4.6985 5.2614 5.2784 5.3510 5.3647 5.3858 5.3993 5.4782 5.4825 5.5405 5.5542 5.6806 5.6920 5.7710 5.7723 5.8531 5.8638 6.6069 6.6084 6.8322 6.8331 6.8694 6.8717 7.4621 7.4640 7.9900 7.9908 8.0729 8.0736 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 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0.6940 0.7066 0.7949 0.7970 0.9276 0.9354 0.9684 0.9752 1.0764 1.0856 1.1201 1.1288 1.2062 1.2215 1.2470 1.2535 1.2901 1.2996 1.3553 1.3665 1.4003 1.4162 1.5179 1.5274 1.6696 1.6795 1.7119 1.7199 1.7804 1.7907 1.8499 1.8572 4.5383 4.5508 4.5925 4.6010 4.6333 4.6435 4.6768 4.6836 5.2905 5.3055 5.3454 5.3547 5.3843 5.3950 5.4212 5.4343 5.5768 5.5992 5.6490 5.6758 5.7935 5.7989 5.8388 5.8467 6.6276 6.6294 6.7028 6.7055 7.0683 7.0738 7.3193 7.3237 8.0242 8.0248 8.0806 8.0809 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 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0.5541 0.6843 0.6909 0.9023 0.9044 0.9789 0.9802 1.0200 1.0255 1.0604 1.0656 1.1336 1.1362 1.2973 1.3032 1.3202 1.3330 1.3578 1.3669 1.3990 1.4092 1.4346 1.4470 1.4875 1.4904 1.5834 1.5893 1.7604 1.7636 1.8413 1.8462 4.5458 4.5475 4.6439 4.6454 4.6921 4.6980 4.7096 4.7169 5.2767 5.2877 5.3635 5.3684 5.4539 5.4695 5.4879 5.4980 5.5785 5.5821 5.6416 5.6574 5.7159 5.7198 5.8221 5.8312 6.5746 6.5749 6.8210 6.8218 6.9065 6.9078 7.3348 7.3366 7.9187 7.9193 7.9909 7.9915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9993 0.5615 0.5350 0.0357 0.0235 0.0102 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1933 ( 19448 PWs) bands (ev): -68.7149 -68.7149 -68.7147 -68.7147 -68.7135 -68.7135 -68.7129 -68.7129 -40.9722 -40.9719 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0.6952 0.6968 0.9476 0.9511 0.9732 0.9806 1.0649 1.0733 1.1078 1.1200 1.1637 1.1698 1.1978 1.2079 1.2819 1.2947 1.3233 1.3315 1.4059 1.4137 1.4336 1.4384 1.5170 1.5214 1.5710 1.5757 1.8019 1.8059 1.8377 1.8411 4.5625 4.5650 4.6140 4.6158 4.6935 4.6959 4.7033 4.7074 5.3216 5.3330 5.3732 5.3795 5.4503 5.4602 5.4747 5.4819 5.5799 5.5893 5.6112 5.6271 5.7457 5.7522 5.7962 5.8051 6.6076 6.6100 6.7013 6.7047 7.0566 7.0597 7.2411 7.2438 7.9580 7.9597 8.0063 8.0073 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 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0.7023 0.7074 0.8060 0.8245 0.8777 0.8860 1.0142 1.0314 1.0997 1.1083 1.1699 1.1783 1.1872 1.1892 1.3231 1.3294 1.3588 1.3700 1.3921 1.3961 1.4961 1.5092 1.5919 1.6019 1.7042 1.7087 1.7521 1.7594 1.8674 1.8718 4.5568 4.5645 4.5918 4.5980 4.6659 4.6672 4.6945 4.7023 5.2890 5.3078 5.3821 5.3922 5.4025 5.4096 5.4765 5.4802 5.5423 5.5654 5.6702 5.6759 5.7642 5.7718 5.8235 5.8323 6.5667 6.5687 6.8440 6.8467 6.8851 6.8877 7.4369 7.4390 7.9330 7.9349 8.0707 8.0719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9977 0.9833 0.9740 0.2024 0.1881 0.0301 0.0172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1933 ( 19479 PWs) bands (ev): -68.7155 -68.7155 -68.7149 -68.7149 -68.7144 -68.7144 -68.7138 -68.7138 -40.9727 -40.9722 -40.9717 -40.9706 -40.9698 -40.9687 -40.9682 -40.9677 -39.9510 -39.9498 -39.9489 -39.9470 -39.9445 -39.9425 -39.9417 -39.9404 -39.5804 -39.5791 -39.5766 -39.5729 -39.5722 -39.5685 -39.5661 -39.5649 -19.2618 -19.2611 -19.1756 -19.1745 -18.9610 -18.9596 -18.8884 -18.8877 -18.5427 -18.5421 -18.5074 -18.5067 -18.4378 -18.4367 -18.4007 -18.4005 -18.2086 -18.2079 -18.1968 -18.1955 -18.1638 -18.1625 -18.1582 -18.1566 -13.8736 -13.8736 -13.8659 -13.8654 -13.8394 -13.8389 -13.8302 -13.8299 -2.7235 -2.7231 -2.6266 -2.6255 -2.4766 -2.4745 -2.4272 -2.4259 -2.0197 -2.0176 -1.9942 -1.9919 -1.9371 -1.9332 -1.8732 -1.8699 -1.6657 -1.6598 -1.5821 -1.5777 -1.5037 -1.4992 -1.3629 -1.3567 -1.2452 -1.2405 -1.1156 -1.1109 -1.0750 -1.0699 -0.9602 -0.9565 -0.7730 -0.7693 -0.6826 -0.6783 -0.6047 -0.6023 -0.5544 -0.5507 -0.4478 -0.4439 -0.3612 -0.3572 -0.2927 -0.2838 -0.1733 -0.1701 -0.0506 -0.0472 0.0413 0.0432 0.1241 0.1297 0.1697 0.1725 0.2046 0.2109 0.3911 0.3965 0.4582 0.4751 0.5867 0.6002 0.6570 0.6659 0.7302 0.7374 0.8092 0.8125 0.8589 0.8666 1.0682 1.0791 1.1256 1.1348 1.1902 1.2021 1.2093 1.2189 1.2624 1.2713 1.3548 1.3626 1.3996 1.4145 1.4894 1.4982 1.6226 1.6300 1.6716 1.6783 1.7849 1.7927 1.8304 1.8361 4.5629 4.5738 4.5962 4.6045 4.6536 4.6616 4.6838 4.6904 5.3157 5.3319 5.3753 5.3830 5.4062 5.4127 5.4303 5.4429 5.5810 5.5978 5.6377 5.6522 5.7802 5.7867 5.8111 5.8181 6.6024 6.6045 6.7030 6.7054 7.0703 7.0752 7.3041 7.3083 7.9748 7.9765 8.0492 8.0499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9955 0.9770 0.9585 0.3852 0.2584 0.0638 0.0403 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 19477 PWs) bands (ev): -68.7157 -68.7157 -68.7153 -68.7153 -68.7140 -68.7140 -68.7131 -68.7131 -40.9721 -40.9716 -40.9714 -40.9709 -40.9696 -40.9691 -40.9687 -40.9682 -39.9521 -39.9511 -39.9483 -39.9474 -39.9441 -39.9433 -39.9403 -39.9391 -39.5798 -39.5789 -39.5765 -39.5754 -39.5697 -39.5687 -39.5663 -39.5654 -19.2261 -19.2253 -19.0988 -19.0980 -19.0336 -19.0331 -18.8592 -18.8591 -18.6061 -18.6054 -18.4964 -18.4950 -18.4522 -18.4515 -18.3844 -18.3839 -18.2230 -18.2226 -18.1860 -18.1845 -18.1804 -18.1788 -18.1580 -18.1569 -13.8883 -13.8877 -13.8594 -13.8590 -13.8538 -13.8531 -13.8267 -13.8261 -2.7210 -2.7208 -2.5870 -2.5867 -2.5261 -2.5247 -2.4661 -2.4651 -2.0141 -2.0122 -1.9692 -1.9672 -1.8997 -1.8975 -1.8658 -1.8603 -1.6238 -1.6162 -1.5889 -1.5877 -1.4355 -1.4275 -1.2611 -1.2593 -1.1946 -1.1899 -1.1338 -1.1273 -0.9703 -0.9681 -0.8954 -0.8922 -0.7940 -0.7884 -0.6997 -0.6901 -0.6484 -0.6460 -0.5345 -0.5262 -0.4317 -0.4272 -0.2645 -0.2600 -0.2262 -0.2151 -0.1034 -0.0936 -0.0673 -0.0597 0.0642 0.0725 0.1533 0.1595 0.2364 0.2426 0.2902 0.2928 0.3465 0.3523 0.3608 0.3765 0.4989 0.5054 0.5539 0.5708 0.6479 0.6520 0.7069 0.7148 0.7700 0.7750 1.0172 1.0181 1.1028 1.1124 1.1788 1.1857 1.2263 1.2302 1.2807 1.2921 1.3102 1.3187 1.3568 1.3661 1.4619 1.4692 1.4939 1.5006 1.6021 1.6067 1.7651 1.7724 1.8068 1.8095 4.5854 4.5901 4.6377 4.6415 4.6931 4.6974 4.7004 4.7070 5.3068 5.3192 5.3973 5.4009 5.4554 5.4641 5.4814 5.4904 5.5951 5.6087 5.6310 5.6459 5.7101 5.7168 5.8068 5.8136 6.5439 6.5452 6.8384 6.8408 6.9164 6.9175 7.3059 7.3082 7.8972 7.8989 8.0110 8.0119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9895 0.9852 0.6695 0.6036 0.0333 0.0244 0.0198 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1933 ( 19480 PWs) bands (ev): -68.7155 -68.7155 -68.7149 -68.7149 -68.7144 -68.7144 -68.7138 -68.7138 -40.9721 -40.9718 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0.6938 0.6971 0.7406 0.7481 0.7759 0.7824 1.0658 1.0740 1.1237 1.1303 1.1637 1.1674 1.2061 1.2187 1.2586 1.2634 1.3212 1.3298 1.3706 1.3779 1.4352 1.4451 1.5183 1.5213 1.5749 1.5797 1.7851 1.7912 1.8041 1.8077 4.5911 4.5963 4.6189 4.6238 4.6852 4.6892 4.6979 4.7022 5.3385 5.3512 5.3929 5.4023 5.4601 5.4655 5.4702 5.4751 5.5920 5.6034 5.6241 5.6291 5.7361 5.7402 5.7869 5.7929 6.5883 6.5903 6.7077 6.7101 7.0579 7.0606 7.2242 7.2271 7.9268 7.9287 7.9944 7.9958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9841 0.9769 0.8891 0.8484 0.0582 0.0440 0.0236 0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 19474 PWs) bands (ev): -68.7151 -68.7151 -68.7149 -68.7149 -68.7142 -68.7142 -68.7138 -68.7138 -40.9715 -40.9710 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0.5896 0.5995 0.6154 0.6212 0.6874 0.6966 0.9250 0.9254 1.0341 1.0347 1.1423 1.1456 1.2045 1.2185 1.2727 1.2780 1.3030 1.3070 1.3402 1.3459 1.4077 1.4103 1.5615 1.5621 1.6590 1.6596 1.6947 1.6973 1.7497 1.7569 4.6325 4.6405 4.6461 4.6535 4.6767 4.6800 4.6896 4.6989 5.4108 5.4147 5.4250 5.4272 5.4500 5.4527 5.4584 5.4666 5.5800 5.5837 5.6341 5.6491 5.7312 5.7375 5.7802 5.7835 6.5189 6.5196 6.8874 6.8893 6.9074 6.9084 7.1835 7.1844 7.9115 7.9127 8.0369 8.0378 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 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-40.9707 -40.9704 -40.9703 -40.9699 -40.9693 -40.9691 -39.9529 -39.9514 -39.9504 -39.9471 -39.9447 -39.9413 -39.9402 -39.9387 -39.5802 -39.5789 -39.5768 -39.5732 -39.5722 -39.5687 -39.5666 -39.5654 -19.1504 -19.1495 -19.1179 -19.1168 -18.9924 -18.9915 -18.9082 -18.9079 -18.6091 -18.6082 -18.5335 -18.5326 -18.4266 -18.4259 -18.3973 -18.3971 -18.2157 -18.2149 -18.2008 -18.2001 -18.1780 -18.1770 -18.1749 -18.1743 -13.8878 -13.8872 -13.8744 -13.8739 -13.8467 -13.8461 -13.8392 -13.8388 -2.7130 -2.7127 -2.6424 -2.6409 -2.5361 -2.5347 -2.5102 -2.5091 -2.0084 -2.0076 -1.9669 -1.9656 -1.9081 -1.9066 -1.8423 -1.8412 -1.4989 -1.4936 -1.4173 -1.4087 -1.3336 -1.3262 -1.2795 -1.2729 -1.0925 -1.0886 -0.9794 -0.9762 -0.9087 -0.9023 -0.8236 -0.8200 -0.7365 -0.7331 -0.6369 -0.6289 -0.5795 -0.5743 -0.5230 -0.5191 -0.4587 -0.4519 -0.3676 -0.3588 -0.3042 -0.2998 -0.2231 -0.2176 -0.0517 -0.0483 0.0537 0.0559 0.1410 0.1461 0.1859 0.1977 0.2531 0.2592 0.2715 0.2783 0.3117 0.3187 0.3941 0.4013 0.5179 0.5209 0.5690 0.5733 0.6690 0.6720 0.7156 0.7243 1.0303 1.0422 1.0873 1.0919 1.1212 1.1346 1.2438 1.2481 1.2713 1.2770 1.3157 1.3207 1.3396 1.3464 1.3923 1.3961 1.5582 1.5602 1.6156 1.6188 1.7096 1.7132 1.7317 1.7383 4.6271 4.6337 4.6367 4.6417 4.6752 4.6797 4.6937 4.6996 5.4037 5.4116 5.4189 5.4255 5.4359 5.4445 5.4527 5.4591 5.6237 5.6277 5.6668 5.6795 5.7120 5.7194 5.7523 5.7604 6.5743 6.5756 6.7216 6.7237 7.0471 7.0489 7.1490 7.1503 7.9070 7.9083 7.9551 7.9570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8152 0.7309 0.6850 0.6008 0.1137 0.0842 0.0319 0.0208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2000-0.0000 ( 19477 PWs) bands (ev): -68.7152 -68.7152 -68.7150 -68.7150 -68.7140 -68.7140 -68.7138 -68.7138 -40.9722 -40.9716 -40.9714 -40.9709 -40.9694 -40.9689 -40.9688 -40.9684 -39.9521 -39.9510 -39.9484 -39.9474 -39.9441 -39.9433 -39.9403 -39.9392 -39.5798 -39.5788 -39.5765 -39.5754 -39.5697 -39.5687 -39.5664 -39.5654 -19.2247 -19.2240 -19.1040 -19.1035 -19.0296 -19.0288 -18.8592 -18.8591 -18.6046 -18.6038 -18.4988 -18.4976 -18.4528 -18.4513 -18.3845 -18.3838 -18.2128 -18.2113 -18.2028 -18.2014 -18.1735 -18.1731 -18.1573 -18.1561 -13.8882 -13.8875 -13.8619 -13.8609 -13.8511 -13.8501 -13.8271 -13.8269 -2.7165 -2.7158 -2.5835 -2.5829 -2.5456 -2.5450 -2.4603 -2.4588 -1.9938 -1.9918 -1.9328 -1.9316 -1.8964 -1.8957 -1.8780 -1.8761 -1.6755 -1.6702 -1.6342 -1.6305 -1.3889 -1.3868 -1.3022 -1.2939 -1.1940 -1.1936 -1.1341 -1.1312 -0.9562 -0.9527 -0.8145 -0.8063 -0.7753 -0.7673 -0.6756 -0.6723 -0.5843 -0.5826 -0.5621 -0.5582 -0.4845 -0.4791 -0.3156 -0.3055 -0.2703 -0.2677 -0.1132 -0.1102 -0.0321 -0.0234 0.0663 0.0688 0.1099 0.1174 0.2354 0.2410 0.2600 0.2658 0.3508 0.3617 0.4023 0.4156 0.4693 0.4852 0.5849 0.5930 0.6768 0.6791 0.7286 0.7394 0.8137 0.8177 1.0246 1.0293 1.0625 1.0773 1.0792 1.0845 1.2624 1.2749 1.2892 1.2957 1.3434 1.3523 1.3662 1.3703 1.4139 1.4187 1.5144 1.5186 1.6255 1.6284 1.7405 1.7416 1.8232 1.8289 4.5695 4.5765 4.6605 4.6632 4.6703 4.6758 4.7077 4.7173 5.3393 5.3473 5.4010 5.4063 5.4533 5.4603 5.4746 5.4781 5.5194 5.5277 5.6859 5.6932 5.7545 5.7628 5.7751 5.7787 6.5353 6.5358 6.8539 6.8554 6.9102 6.9120 7.3009 7.3020 7.8931 7.8949 8.0343 8.0357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9945 0.2739 0.2364 0.1554 0.1091 0.0116 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2000-0.1933 ( 19480 PWs) bands (ev): -68.7154 -68.7154 -68.7150 -68.7150 -68.7144 -68.7144 -68.7137 -68.7137 -40.9720 -40.9718 -40.9712 -40.9710 -40.9695 -40.9692 -40.9687 -40.9684 -39.9519 -39.9506 -39.9497 -39.9473 -39.9442 -39.9418 -39.9409 -39.9395 -39.5802 -39.5789 -39.5767 -39.5731 -39.5720 -39.5685 -39.5663 -39.5651 -19.2049 -19.2041 -19.1528 -19.1518 -18.9728 -18.9718 -18.8967 -18.8963 -18.5767 -18.5760 -18.5281 -18.5273 -18.4292 -18.4281 -18.3979 -18.3978 -18.2091 -18.2083 -18.2036 -18.2030 -18.1701 -18.1695 -18.1617 -18.1606 -13.8833 -13.8829 -13.8716 -13.8714 -13.8416 -13.8409 -13.8313 -13.8309 -2.7135 -2.7128 -2.6598 -2.6588 -2.4938 -2.4923 -2.4659 -2.4646 -2.0087 -2.0084 -1.9563 -1.9545 -1.8791 -1.8748 -1.8341 -1.8318 -1.6440 -1.6398 -1.5351 -1.5300 -1.4794 -1.4732 -1.3489 -1.3425 -1.1893 -1.1835 -1.0598 -1.0564 -0.9651 -0.9630 -0.8638 -0.8608 -0.7837 -0.7773 -0.7115 -0.7085 -0.5538 -0.5502 -0.4548 -0.4473 -0.4399 -0.4364 -0.3188 -0.3145 -0.3008 -0.2935 -0.1980 -0.1917 -0.0907 -0.0877 -0.0172 -0.0141 0.1305 0.1355 0.2421 0.2438 0.2608 0.2666 0.3704 0.3721 0.4090 0.4150 0.4764 0.4813 0.5741 0.5826 0.6670 0.6770 0.7439 0.7536 0.7807 0.7845 1.0684 1.0810 1.1151 1.1210 1.1549 1.1666 1.2018 1.2093 1.2828 1.2892 1.3261 1.3342 1.3867 1.3978 1.4235 1.4333 1.5229 1.5260 1.5872 1.5895 1.7704 1.7731 1.8074 1.8116 4.5807 4.5871 4.6234 4.6294 4.6835 4.6887 4.7002 4.7071 5.3641 5.3733 5.3989 5.4096 5.4402 5.4493 5.4553 5.4639 5.5792 5.5883 5.6559 5.6656 5.7451 5.7510 5.7605 5.7625 6.5834 6.5853 6.7097 6.7123 7.0620 7.0652 7.2239 7.2263 7.9251 7.9275 8.0006 8.0022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9926 0.9881 0.8526 0.7881 0.0653 0.0453 0.0200 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.6473 ev ! total energy = -1399.96203700 Ry Harris-Foulkes estimate = -1399.96203701 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -872.50397270 Ry hartree contribution = 502.26949132 Ry xc contribution = -222.41448610 Ry ewald contribution = -807.31112815 Ry smearing contrib. (-TS) = -0.00194137 Ry convergence has been achieved in 15 iterations Writing output data file CrOF3.save init_run : 12.31s CPU 7.63s WALL ( 1 calls) electrons : 461.31s CPU 336.05s WALL ( 1 calls) Called by init_run: wfcinit : 11.31s CPU 7.02s WALL ( 1 calls) potinit : 0.27s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 366.03s CPU 286.98s WALL ( 15 calls) sum_band : 91.08s CPU 46.91s WALL ( 15 calls) v_of_rho : 0.36s CPU 0.19s WALL ( 16 calls) v_h : 0.06s CPU 0.03s WALL ( 16 calls) v_xc : 0.31s CPU 0.16s WALL ( 16 calls) newd : 3.36s CPU 1.71s WALL ( 16 calls) mix_rho : 0.32s CPU 0.16s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.77s CPU 0.44s WALL ( 434 calls) cegterg : 357.40s CPU 282.44s WALL ( 210 calls) Called by sum_band: sum_band:bec : 1.72s CPU 0.87s WALL ( 210 calls) addusdens : 0.44s CPU 0.23s WALL ( 15 calls) Called by *egterg: h_psi : 255.49s CPU 178.79s WALL ( 807 calls) s_psi : 8.42s CPU 8.07s WALL ( 807 calls) g_psi : 0.20s CPU 0.20s WALL ( 583 calls) cdiaghg : 68.02s CPU 68.28s WALL ( 793 calls) cegterg:over : 12.35s CPU 12.33s WALL ( 583 calls) cegterg:upda : 8.65s CPU 8.72s WALL ( 583 calls) cegterg:last : 3.70s CPU 3.70s WALL ( 210 calls) cdiaghg:chol : 2.60s CPU 2.66s WALL ( 793 calls) cdiaghg:inve : 2.18s CPU 2.19s WALL ( 793 calls) cdiaghg:para : 4.76s CPU 4.84s WALL ( 1586 calls) Called by h_psi: h_psi:vloc : 230.42s CPU 156.13s WALL ( 807 calls) h_psi:vnl : 24.12s CPU 22.00s WALL ( 807 calls) add_vuspsi : 10.94s CPU 10.16s WALL ( 807 calls) General routines calbec : 24.94s CPU 17.86s WALL ( 1017 calls) fft : 1.06s CPU 0.57s WALL ( 480 calls) ffts : 0.27s CPU 0.13s WALL ( 124 calls) fftw : 296.57s CPU 188.74s WALL ( 493504 calls) interpolate : 0.51s CPU 0.27s WALL ( 124 calls) Parallel routines fft_scatter : 195.11s CPU 134.20s WALL ( 494108 calls) PWSCF : 8m 7.96s CPU 6m 1.51s WALL This run was terminated on: 2:59:16 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=