Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:59:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 65 47 13 2397 1463 225 Max 66 48 14 2402 1476 230 Sum 2361 1701 489 86407 52923 8217 bravais-lattice index = 14 lattice parameter (alat) = 10.5711 a.u. unit-cell volume = 1181.3100 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.571127 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Hf 12.00 178.49000 Hf( 1.00) Sn 14.00 118.71000 Sn( 1.00) 12 Sym. Ops. (no inversion) found ( 9 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 G_7 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 86407 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 52923 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 392, 124) NL pseudopotentials 0.81 Mb ( 196, 272) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2399) G-vector shells 0.00 Mb ( 496) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.97 Mb ( 392, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 1.03 Mb ( 272, 2, 124) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 103.98837, renormalised to 104.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 4.7 total cpu time spent up to now is 15.8 secs total energy = -1152.44095970 Ry Harris-Foulkes estimate = -1152.51190876 Ry estimated scf accuracy < 0.13947355 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 2.1 total cpu time spent up to now is 21.3 secs total energy = -1152.46215444 Ry Harris-Foulkes estimate = -1152.46533059 Ry estimated scf accuracy < 0.00730357 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-06, avg # of iterations = 4.8 total cpu time spent up to now is 28.8 secs total energy = -1152.46371290 Ry Harris-Foulkes estimate = -1152.46399819 Ry estimated scf accuracy < 0.00070512 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-07, avg # of iterations = 3.4 total cpu time spent up to now is 34.9 secs total energy = -1152.46384902 Ry Harris-Foulkes estimate = -1152.46400036 Ry estimated scf accuracy < 0.00030823 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 3.0 total cpu time spent up to now is 40.3 secs total energy = -1152.46391836 Ry Harris-Foulkes estimate = -1152.46391765 Ry estimated scf accuracy < 0.00000312 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-09, avg # of iterations = 4.3 total cpu time spent up to now is 47.3 secs total energy = -1152.46392027 Ry Harris-Foulkes estimate = -1152.46392033 Ry estimated scf accuracy < 0.00000025 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-10, avg # of iterations = 3.1 total cpu time spent up to now is 52.9 secs total energy = -1152.46392034 Ry Harris-Foulkes estimate = -1152.46392034 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-11, avg # of iterations = 2.9 total cpu time spent up to now is 58.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev): -47.4858 -47.4858 -47.4735 -47.4735 -47.4735 -47.4735 -47.4735 -47.4735 -21.8157 -21.8157 -21.8157 -21.8157 -21.8138 -21.8138 -21.7603 -21.7603 -14.1855 -14.1855 -14.1697 -14.1697 -14.1697 -14.1697 -14.0942 -14.0942 -14.0823 -14.0823 -14.0823 -14.0823 -13.9740 -13.9740 -13.9740 -13.9740 -7.1024 -7.1024 -7.1024 -7.1024 -7.0822 -7.0822 -7.0822 -7.0822 -7.0803 -7.0803 -7.0666 -7.0666 -7.0666 -7.0666 -7.0621 -7.0621 -6.1011 -6.1011 -6.0824 -6.0824 -6.0824 -6.0824 -6.0753 -6.0753 -6.0592 -6.0592 -6.0485 -6.0485 -6.0485 -6.0485 -6.0320 -6.0320 -6.0320 -6.0320 -6.0205 -6.0205 -6.0127 -6.0127 -6.0127 -6.0127 3.8788 3.8788 7.3416 7.3416 7.3416 7.3416 7.3926 7.3926 10.7922 10.7922 10.7922 10.7922 10.7943 10.7943 11.9740 11.9740 12.0348 12.0348 12.0348 12.0348 13.1243 13.1243 13.1356 13.1356 13.1356 13.1356 13.8431 13.8431 13.9118 13.9118 13.9531 13.9531 13.9531 13.9531 14.2164 14.2164 14.2164 14.2164 17.0251 17.0251 17.1458 17.1458 17.1458 17.1458 17.5684 17.5684 17.5684 17.5684 18.1907 18.1907 18.1908 18.1910 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 0.9996 0.9996 0.9996 0.9996 0.0000 0.0000 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 0.2500 ( 6655 PWs) bands (ev): -47.4844 -47.4844 -47.4767 -47.4767 -47.4731 -47.4731 -47.4720 -47.4720 -21.8223 -21.8207 -21.8177 -21.8167 -21.8015 -21.8007 -21.7667 -21.7667 -14.2047 -14.1814 -14.1807 -14.1730 -14.1530 -14.1455 -14.1252 -14.1199 -14.0869 -14.0645 -14.0576 -14.0350 -14.0012 -13.9841 -13.9808 -13.9775 -7.1035 -7.1016 -7.1014 -7.0995 -7.0906 -7.0874 -7.0865 -7.0848 -7.0759 -7.0753 -7.0696 -7.0677 -7.0659 -7.0634 -7.0611 -7.0578 -6.0995 -6.0992 -6.0906 -6.0811 -6.0801 -6.0755 -6.0754 -6.0676 -6.0649 -6.0631 -6.0549 -6.0510 -6.0477 -6.0469 -6.0393 -6.0329 -6.0325 -6.0298 -6.0252 -6.0192 -6.0169 -6.0112 -6.0090 -6.0016 4.2287 4.2289 6.4177 6.4281 7.5230 7.5346 7.8283 7.8670 10.2669 10.2736 10.8955 10.9451 11.0074 11.1003 11.4417 11.4740 11.6579 11.6981 12.4423 12.5158 12.9093 12.9636 13.2623 13.3275 13.6544 13.6827 13.7648 13.7980 13.8056 13.8550 13.9477 13.9849 14.0306 14.0527 14.3698 14.3994 14.5049 14.6170 16.3755 16.4677 16.7338 16.7559 17.0971 17.1111 17.1934 17.2989 17.4425 17.4533 17.6156 17.7062 17.8691 17.8936 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 0.0292 0.0034 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5000 ( 6568 PWs) bands (ev): -47.4808 -47.4808 -47.4808 -47.4808 -47.4722 -47.4722 -47.4722 -47.4722 -21.8212 -21.8212 -21.8198 -21.8198 -21.7824 -21.7824 -21.7821 -21.7821 -14.2009 -14.2009 -14.1715 -14.1715 -14.1528 -14.1528 -14.1231 -14.1231 -14.0669 -14.0669 -14.0187 -14.0187 -14.0058 -14.0058 -13.9965 -13.9965 -7.1003 -7.1003 -7.0989 -7.0989 -7.0946 -7.0946 -7.0887 -7.0887 -7.0727 -7.0727 -7.0715 -7.0715 -7.0626 -7.0626 -7.0580 -7.0580 -6.0942 -6.0942 -6.0904 -6.0904 -6.0796 -6.0796 -6.0698 -6.0698 -6.0579 -6.0579 -6.0577 -6.0577 -6.0482 -6.0482 -6.0420 -6.0420 -6.0335 -6.0335 -6.0246 -6.0246 -6.0072 -6.0072 -6.0024 -6.0024 5.1873 5.1873 5.1890 5.1890 7.8538 7.8538 7.8795 7.8795 10.4096 10.4096 10.4296 10.4296 11.1065 11.1065 11.1908 11.1908 12.3352 12.3352 12.4223 12.4223 12.6403 12.6403 12.7065 12.7065 13.6108 13.6108 13.6846 13.6846 13.9355 13.9355 14.0441 14.0441 14.4689 14.4689 14.4843 14.4843 15.6091 15.6091 15.6764 15.6764 16.7780 16.7780 16.8511 16.8511 17.1983 17.1984 17.2644 17.2644 17.4329 17.4329 17.4334 17.4334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2500 ( 6640 PWs) bands (ev): -47.4832 -47.4832 -47.4775 -47.4775 -47.4735 -47.4735 -47.4720 -47.4720 -21.8221 -21.8212 -21.8152 -21.8149 -21.7985 -21.7973 -21.7722 -21.7720 -14.2045 -14.1907 -14.1799 -14.1631 -14.1514 -14.1373 -14.1222 -14.1142 -14.1075 -14.0797 -14.0368 -14.0198 -14.0122 -14.0059 -13.9773 -13.9733 -7.1047 -7.1028 -7.0994 -7.0970 -7.0942 -7.0924 -7.0853 -7.0806 -7.0777 -7.0755 -7.0709 -7.0682 -7.0666 -7.0625 -7.0591 -7.0569 -6.0975 -6.0949 -6.0883 -6.0861 -6.0795 -6.0757 -6.0739 -6.0711 -6.0627 -6.0618 -6.0591 -6.0523 -6.0485 -6.0440 -6.0437 -6.0361 -6.0340 -6.0312 -6.0227 -6.0185 -6.0130 -6.0111 -6.0097 -6.0000 4.5660 4.5682 6.4199 6.4436 7.0705 7.1008 7.9040 7.9425 10.2240 10.2518 10.3516 10.3879 11.0393 11.1156 11.4776 11.5164 11.9615 12.0172 12.4708 12.5359 12.7655 12.7823 13.1699 13.2272 13.5827 13.6290 13.7019 13.7251 13.9524 13.9990 14.0386 14.0835 14.3084 14.3894 14.5847 14.7070 14.8011 14.8633 16.2179 16.3475 16.4427 16.5237 16.5797 16.6600 16.9760 17.0859 17.1006 17.2131 17.4989 17.5496 17.6878 17.7292 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 0.7322 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5000 ( 6630 PWs) bands (ev): -47.4803 -47.4803 -47.4803 -47.4803 -47.4728 -47.4728 -47.4728 -47.4728 -21.8188 -21.8188 -21.8175 -21.8175 -21.7857 -21.7857 -21.7851 -21.7851 -14.1985 -14.1985 -14.1661 -14.1661 -14.1531 -14.1531 -14.1160 -14.1160 -14.0824 -14.0824 -14.0473 -14.0473 -13.9951 -13.9951 -13.9820 -13.9820 -7.1040 -7.1040 -7.0983 -7.0983 -7.0927 -7.0927 -7.0842 -7.0842 -7.0756 -7.0756 -7.0726 -7.0726 -7.0616 -7.0616 -7.0588 -7.0588 -6.0924 -6.0924 -6.0863 -6.0863 -6.0785 -6.0785 -6.0720 -6.0720 -6.0646 -6.0646 -6.0601 -6.0601 -6.0453 -6.0453 -6.0400 -6.0400 -6.0359 -6.0359 -6.0187 -6.0187 -6.0118 -6.0118 -6.0025 -6.0025 5.4787 5.4787 5.4877 5.4877 7.4389 7.4389 7.4798 7.4798 10.4911 10.4911 10.5255 10.5255 10.9742 10.9742 11.0315 11.0315 12.1765 12.1765 12.2180 12.2180 12.6594 12.6594 12.7018 12.7018 13.7378 13.7378 13.7998 13.7998 14.0090 14.0090 14.0614 14.0614 14.7972 14.7972 14.8827 14.8827 15.6726 15.6726 15.7392 15.7392 16.3436 16.3436 16.4060 16.4060 17.1159 17.1159 17.2657 17.2657 17.4568 17.4568 17.5546 17.5547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000-0.5000 ( 6632 PWs) bands (ev): -47.4796 -47.4796 -47.4796 -47.4796 -47.4735 -47.4735 -47.4735 -47.4735 -21.8150 -21.8150 -21.8150 -21.8150 -21.7886 -21.7886 -21.7886 -21.7886 -14.1842 -14.1842 -14.1842 -14.1842 -14.1241 -14.1241 -14.1241 -14.1241 -14.0826 -14.0826 -14.0826 -14.0826 -13.9806 -13.9806 -13.9806 -13.9806 -7.1027 -7.1027 -7.1027 -7.1027 -7.0857 -7.0857 -7.0857 -7.0857 -7.0751 -7.0751 -7.0751 -7.0751 -7.0608 -7.0608 -7.0608 -7.0608 -6.0865 -6.0865 -6.0865 -6.0865 -6.0745 -6.0745 -6.0745 -6.0745 -6.0660 -6.0660 -6.0660 -6.0660 -6.0466 -6.0466 -6.0466 -6.0466 -6.0235 -6.0235 -6.0235 -6.0235 -6.0072 -6.0072 -6.0072 -6.0072 6.0393 6.0393 6.0393 6.0393 6.7550 6.7550 6.7550 6.7550 10.7629 10.7629 10.7629 10.7629 11.2882 11.2882 11.2882 11.2882 11.4219 11.4219 11.4219 11.4219 12.5919 12.5919 12.5919 12.5919 13.7409 13.7409 13.7409 13.7409 14.4645 14.4645 14.4645 14.4645 15.1894 15.1894 15.1894 15.1894 15.7090 15.7090 15.7090 15.7090 16.0157 16.0157 16.0157 16.0157 17.0531 17.0531 17.0531 17.0531 17.6419 17.6419 17.6419 17.6419 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500 0.2500 ( 6637 PWs) bands (ev): -47.4821 -47.4821 -47.4776 -47.4776 -47.4740 -47.4740 -47.4724 -47.4724 -21.8205 -21.8199 -21.8131 -21.8121 -21.7981 -21.7965 -21.7771 -21.7769 -14.2068 -14.1946 -14.1849 -14.1473 -14.1430 -14.1380 -14.1269 -14.1151 -14.0969 -14.0920 -14.0422 -14.0294 -14.0066 -14.0005 -13.9894 -13.9673 -7.1053 -7.1015 -7.1006 -7.0957 -7.0945 -7.0943 -7.0824 -7.0816 -7.0765 -7.0754 -7.0729 -7.0704 -7.0680 -7.0608 -7.0577 -7.0573 -6.0953 -6.0920 -6.0892 -6.0878 -6.0753 -6.0750 -6.0737 -6.0713 -6.0678 -6.0660 -6.0569 -6.0547 -6.0514 -6.0423 -6.0388 -6.0375 -6.0330 -6.0266 -6.0246 -6.0175 -6.0159 -6.0134 -6.0112 -5.9993 4.8925 4.8932 6.4919 6.5416 6.9657 7.0352 7.7707 7.7734 9.4418 9.4697 10.2839 10.3033 11.2696 11.3276 11.3641 11.3827 12.1348 12.1568 12.5664 12.6338 12.8594 12.8659 13.2091 13.2549 13.4022 13.4419 13.6438 13.7018 13.7839 13.8688 14.3136 14.4500 14.5121 14.5647 14.7328 14.7526 15.1342 15.1354 16.1164 16.2001 16.3238 16.3368 16.4709 16.5095 16.7741 16.8312 17.0251 17.1536 17.1951 17.3226 17.9336 17.9678 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 0.6515 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500-0.5000 ( 6608 PWs) bands (ev): -47.4796 -47.4796 -47.4796 -47.4796 -47.4735 -47.4735 -47.4735 -47.4735 -21.8157 -21.8157 -21.8144 -21.8144 -21.7888 -21.7888 -21.7880 -21.7880 -14.2051 -14.2051 -14.1657 -14.1657 -14.1349 -14.1349 -14.1173 -14.1173 -14.0947 -14.0947 -14.0436 -14.0436 -14.0068 -14.0068 -13.9744 -13.9744 -7.1037 -7.1037 -7.0984 -7.0984 -7.0919 -7.0919 -7.0842 -7.0842 -7.0752 -7.0752 -7.0721 -7.0721 -7.0658 -7.0658 -7.0568 -7.0568 -6.0909 -6.0909 -6.0858 -6.0858 -6.0818 -6.0818 -6.0697 -6.0697 -6.0654 -6.0654 -6.0587 -6.0587 -6.0482 -6.0482 -6.0388 -6.0388 -6.0291 -6.0291 -6.0212 -6.0212 -6.0147 -6.0147 -6.0044 -6.0044 5.7548 5.7548 5.7631 5.7631 7.3499 7.3499 7.3939 7.3939 9.5936 9.5936 9.6396 9.6396 11.4004 11.4004 11.4359 11.4359 12.0663 12.0663 12.0946 12.0946 13.1060 13.1060 13.1680 13.1680 13.5074 13.5074 13.6088 13.6088 14.0916 14.0916 14.1825 14.1825 14.9156 14.9156 14.9453 14.9453 15.8413 15.8413 15.9172 15.9172 16.2981 16.2981 16.3294 16.3294 16.7702 16.7702 16.8837 16.8837 17.2787 17.2787 17.3750 17.3751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000-0.5000 ( 6632 PWs) bands (ev): -47.4787 -47.4787 -47.4787 -47.4787 -47.4744 -47.4744 -47.4744 -47.4744 -21.8116 -21.8116 -21.8109 -21.8109 -21.7930 -21.7930 -21.7922 -21.7922 -14.2097 -14.2097 -14.1586 -14.1586 -14.1343 -14.1343 -14.1188 -14.1188 -14.0864 -14.0864 -14.0591 -14.0591 -14.0071 -14.0071 -13.9716 -13.9716 -7.1034 -7.1034 -7.0983 -7.0983 -7.0882 -7.0882 -7.0852 -7.0852 -7.0760 -7.0760 -7.0736 -7.0736 -7.0665 -7.0665 -7.0571 -7.0571 -6.0884 -6.0884 -6.0878 -6.0878 -6.0773 -6.0773 -6.0770 -6.0770 -6.0614 -6.0614 -6.0588 -6.0588 -6.0446 -6.0446 -6.0443 -6.0443 -6.0237 -6.0237 -6.0228 -6.0228 -6.0130 -6.0130 -6.0102 -6.0102 6.2585 6.2585 6.2741 6.2741 6.9043 6.9043 6.9321 6.9321 9.5845 9.5845 9.6138 9.6138 10.6484 10.6484 10.6530 10.6530 12.7303 12.7303 12.7378 12.7378 12.8293 12.8293 12.8733 12.8733 13.7170 13.7170 13.7323 13.7323 14.1424 14.1424 14.1885 14.1885 15.4269 15.4269 15.4371 15.4371 15.7932 15.7932 15.8627 15.8627 16.1387 16.1387 16.1888 16.1888 16.6979 16.6979 16.7351 16.7351 17.5104 17.5104 17.5156 17.5157 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000-0.5000 ( 6704 PWs) bands (ev): -47.4766 -47.4766 -47.4766 -47.4766 -47.4766 -47.4766 -47.4766 -47.4766 -21.8029 -21.8029 -21.8029 -21.8029 -21.8029 -21.8029 -21.8008 -21.8008 -14.2196 -14.2196 -14.1384 -14.1384 -14.1384 -14.1384 -14.1384 -14.1384 -14.0477 -14.0477 -14.0477 -14.0477 -14.0477 -14.0477 -13.9720 -13.9720 -7.1020 -7.1020 -7.0904 -7.0904 -7.0904 -7.0904 -7.0904 -7.0904 -7.0730 -7.0730 -7.0730 -7.0730 -7.0730 -7.0730 -7.0563 -7.0563 -6.0850 -6.0850 -6.0850 -6.0850 -6.0850 -6.0850 -6.0846 -6.0846 -6.0488 -6.0488 -6.0488 -6.0488 -6.0488 -6.0488 -6.0456 -6.0456 -6.0247 -6.0247 -6.0180 -6.0180 -6.0180 -6.0180 -6.0180 -6.0180 6.7745 6.7745 6.7745 6.7745 6.7745 6.7745 6.8437 6.8437 9.4739 9.4739 9.5363 9.5363 9.5363 9.5363 9.5363 9.5363 13.4390 13.4390 13.4390 13.4390 13.4390 13.4390 13.4840 13.4840 13.4987 13.4987 13.6336 13.6336 13.6336 13.6336 13.6336 13.6336 16.0850 16.0850 16.0850 16.0850 16.0850 16.0850 16.2613 16.2613 16.4446 16.4446 16.4446 16.4446 16.4446 16.4446 16.4537 16.4537 17.0452 17.0458 17.0460 17.0460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.2500 ( 6630 PWs) bands (ev): -47.4803 -47.4803 -47.4803 -47.4803 -47.4728 -47.4728 -47.4728 -47.4728 -21.8187 -21.8187 -21.8175 -21.8175 -21.7856 -21.7856 -21.7851 -21.7851 -14.1995 -14.1995 -14.1663 -14.1663 -14.1477 -14.1477 -14.1220 -14.1220 -14.0814 -14.0814 -14.0460 -14.0460 -13.9951 -13.9951 -13.9823 -13.9823 -7.1024 -7.1024 -7.0999 -7.0999 -7.0925 -7.0925 -7.0864 -7.0864 -7.0739 -7.0739 -7.0687 -7.0687 -7.0673 -7.0673 -7.0566 -7.0566 -6.0917 -6.0917 -6.0857 -6.0857 -6.0822 -6.0822 -6.0689 -6.0689 -6.0651 -6.0651 -6.0584 -6.0584 -6.0497 -6.0497 -6.0410 -6.0410 -6.0282 -6.0282 -6.0240 -6.0240 -6.0114 -6.0114 -6.0017 -6.0017 5.4797 5.4797 5.4835 5.4835 7.4639 7.4639 7.4925 7.4925 10.2366 10.2366 10.2675 10.2675 11.2354 11.2354 11.2851 11.2851 12.2658 12.2658 12.3252 12.3252 12.6713 12.6713 12.7991 12.7991 13.4784 13.4784 13.6007 13.6007 14.1853 14.1853 14.3141 14.3141 14.6063 14.6063 14.6594 14.6594 15.7112 15.7112 15.8317 15.8317 16.3855 16.3855 16.4153 16.4153 16.9754 16.9754 17.1202 17.1202 17.3897 17.3897 17.5001 17.5001 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 0.6437 0.6437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14.3221 ev ! total energy = -1152.46392034 Ry Harris-Foulkes estimate = -1152.46392034 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -242.67834360 Ry hartree contribution = 187.54983013 Ry xc contribution = -359.07255244 Ry ewald contribution = -738.26251936 Ry smearing contrib. (-TS) = -0.00033507 Ry convergence has been achieved in 8 iterations Writing output data file HfSn.save init_run : 4.88s CPU 2.58s WALL ( 1 calls) electrons : 89.31s CPU 54.11s WALL ( 1 calls) Called by init_run: wfcinit : 3.84s CPU 2.00s WALL ( 1 calls) potinit : 0.11s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 72.23s CPU 45.05s WALL ( 9 calls) sum_band : 13.04s CPU 6.96s WALL ( 9 calls) v_of_rho : 0.12s CPU 0.06s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.11s CPU 0.06s WALL ( 9 calls) newd : 4.12s CPU 2.14s WALL ( 9 calls) mix_rho : 0.12s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.11s WALL ( 209 calls) cegterg : 69.14s CPU 43.44s WALL ( 99 calls) Called by sum_band: sum_band:bec : 3.18s CPU 1.61s WALL ( 99 calls) addusdens : 1.18s CPU 0.73s WALL ( 9 calls) Called by *egterg: h_psi : 42.33s CPU 23.67s WALL ( 444 calls) s_psi : 6.46s CPU 3.67s WALL ( 444 calls) g_psi : 0.08s CPU 0.05s WALL ( 334 calls) cdiaghg : 14.53s CPU 11.88s WALL ( 422 calls) cegterg:over : 3.02s CPU 2.06s WALL ( 334 calls) cegterg:upda : 2.59s CPU 1.69s WALL ( 334 calls) cegterg:last : 0.57s CPU 0.54s WALL ( 99 calls) cdiaghg:chol : 0.90s CPU 0.73s WALL ( 422 calls) cdiaghg:inve : 0.64s CPU 0.52s WALL ( 422 calls) cdiaghg:para : 1.16s CPU 0.95s WALL ( 844 calls) Called by h_psi: h_psi:vloc : 30.61s CPU 17.17s WALL ( 444 calls) h_psi:vnl : 11.52s CPU 6.42s WALL ( 444 calls) add_vuspsi : 6.86s CPU 3.79s WALL ( 444 calls) General routines calbec : 6.60s CPU 3.62s WALL ( 543 calls) fft : 0.32s CPU 0.17s WALL ( 273 calls) ffts : 0.07s CPU 0.03s WALL ( 72 calls) fftw : 34.14s CPU 18.87s WALL ( 160584 calls) interpolate : 0.12s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 17.09s CPU 9.51s WALL ( 160929 calls) PWSCF : 1m38.05s CPU 1m 1.27s WALL This run was terminated on: 3: 0:53 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=