Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 7:58:52 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), 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 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 62 17 2798 2742 386 Max 63 63 18 2804 2763 392 Sum 4531 4495 1225 201721 198193 27989 bravais-lattice index = 14 lattice parameter (alat) = 14.2606 a.u. unit-cell volume = 2050.6823 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 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)= 14.260600 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 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. # 2 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 PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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. # 4 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Na 9.00 22.98980 Na( 1.00) Cl 7.00 35.45300 Cl( 1.00) Y 11.00 88.90590 Y( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 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 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), 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 = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 201721 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 198193 G-vectors FFT dimensions: ( 81, 81, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.03 Mb ( 704, 96) NL pseudopotentials 2.02 Mb ( 352, 376) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.02 Mb ( 2799) G-vector shells 0.01 Mb ( 884) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.12 Mb ( 704, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 1.10 Mb ( 376, 2, 96) Arrays for rho mixing 1.60 Mb ( 13122, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 79.91322, renormalised to 80.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 8.8 secs per-process dynamical memory: 150.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.36E-04, avg # of iterations = 4.2 total cpu time spent up to now is 31.7 secs total energy = -468.76144765 Ry Harris-Foulkes estimate = -469.05617869 Ry estimated scf accuracy < 0.43026676 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-04, avg # of iterations = 3.7 total cpu time spent up to now is 45.2 secs total energy = -468.87226411 Ry Harris-Foulkes estimate = -468.94798684 Ry estimated scf accuracy < 0.13356163 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 6.4 total cpu time spent up to now is 59.0 secs total energy = -468.90489446 Ry Harris-Foulkes estimate = -468.91303353 Ry estimated scf accuracy < 0.01715849 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-05, avg # of iterations = 5.5 total cpu time spent up to now is 72.6 secs total energy = -468.90926568 Ry Harris-Foulkes estimate = -468.90960318 Ry estimated scf accuracy < 0.00162646 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.03E-06, avg # of iterations = 11.6 total cpu time spent up to now is 89.5 secs total energy = -468.90964929 Ry Harris-Foulkes estimate = -468.90963440 Ry estimated scf accuracy < 0.00005597 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-08, avg # of iterations = 2.9 total cpu time spent up to now is 103.5 secs total energy = -468.90966622 Ry Harris-Foulkes estimate = -468.90966534 Ry estimated scf accuracy < 0.00000075 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.39E-10, avg # of iterations = 4.0 total cpu time spent up to now is 121.5 secs total energy = -468.90966733 Ry Harris-Foulkes estimate = -468.90966725 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-11, avg # of iterations = 2.3 total cpu time spent up to now is 134.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24933 PWs) bands (ev): -46.7172 -46.7172 -38.0106 -38.0106 -19.0768 -19.0768 -18.7733 -18.7733 -18.5955 -18.5955 -18.5955 -18.5955 -17.6711 -17.6711 -17.6711 -17.6711 -15.3087 -15.3087 -15.2879 -15.2879 -10.6087 -10.6087 -10.2540 -10.2540 -10.2540 -10.2540 -10.1887 -10.1887 -10.1508 -10.1508 -10.1508 -10.1508 -4.1784 -4.1784 -4.0798 -4.0798 -2.8356 -2.8356 -2.8356 -2.8356 -2.6672 -2.6672 -2.6672 -2.6672 -0.4092 -0.4092 0.7799 0.7799 0.7935 0.7935 0.7935 0.7935 0.8428 0.8428 0.8428 0.8428 0.8641 0.8641 0.9842 0.9842 0.9842 0.9842 1.7345 1.7345 1.7345 1.7345 1.7900 1.7900 2.0025 2.0025 2.1687 2.1687 2.1687 2.1687 2.2689 2.2689 2.3338 2.3338 2.3338 2.3338 7.4304 7.4304 7.4304 7.4304 7.4781 7.4781 8.0121 8.0121 8.6625 8.6625 8.6626 8.6626 9.1819 9.1819 9.1922 9.1923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 24777 PWs) bands (ev): -46.7172 -46.7172 -38.0106 -38.0106 -19.0768 -19.0768 -18.7733 -18.7733 -18.5954 -18.5954 -18.5954 -18.5954 -17.6713 -17.6713 -17.6711 -17.6711 -15.3047 -15.3047 -15.2902 -15.2902 -10.5710 -10.5710 -10.2796 -10.2796 -10.2786 -10.2786 -10.2251 -10.2251 -10.1477 -10.1477 -10.1268 -10.1268 -4.1392 -4.1392 -4.0702 -4.0702 -2.7881 -2.7881 -2.7459 -2.7459 -2.6670 -2.6670 -2.6290 -2.6290 -0.2249 -0.2249 0.5958 0.5958 0.5967 0.5967 0.6295 0.6295 0.8474 0.8474 0.9509 0.9509 1.0046 1.0046 1.0759 1.0759 1.0995 1.0995 1.6035 1.6035 1.6209 1.6209 1.7149 1.7149 1.8259 1.8259 2.0298 2.0298 2.1184 2.1184 2.1431 2.1431 2.2027 2.2027 2.2375 2.2375 7.5508 7.5508 7.5756 7.5756 7.6184 7.6184 8.5697 8.5697 9.0655 9.0655 9.0662 9.0662 9.4441 9.4441 9.5030 9.5031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 24742 PWs) bands (ev): -46.7172 -46.7172 -38.0106 -38.0106 -19.0767 -19.0767 -18.7734 -18.7734 -18.5954 -18.5954 -18.5954 -18.5954 -17.6715 -17.6715 -17.6711 -17.6711 -15.2968 -15.2968 -15.2963 -15.2963 -10.5146 -10.5146 -10.2993 -10.2993 -10.2975 -10.2975 -10.2971 -10.2971 -10.1328 -10.1328 -10.1089 -10.1089 -4.0819 -4.0819 -4.0787 -4.0787 -2.7101 -2.7101 -2.6963 -2.6963 -2.6190 -2.6190 -2.6186 -2.6186 0.0404 0.0404 0.4087 0.4087 0.5132 0.5132 0.5252 0.5252 0.8435 0.8435 1.0296 1.0296 1.0532 1.0532 1.2100 1.2100 1.2240 1.2240 1.2383 1.2383 1.4600 1.4600 1.4822 1.4822 1.9508 1.9508 1.9853 1.9853 1.9875 1.9875 2.0556 2.0556 2.0725 2.0725 2.0912 2.0912 7.6570 7.6570 7.7026 7.7026 7.7431 7.7431 9.4086 9.4086 9.4333 9.4333 9.7352 9.7352 9.7709 9.7709 9.7866 9.7866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 24777 PWs) bands (ev): -46.7172 -46.7172 -38.0106 -38.0106 -19.0768 -19.0768 -18.7733 -18.7733 -18.5954 -18.5954 -18.5954 -18.5954 -17.6713 -17.6713 -17.6711 -17.6711 -15.3047 -15.3047 -15.2902 -15.2902 -10.5710 -10.5710 -10.2796 -10.2796 -10.2786 -10.2786 -10.2251 -10.2251 -10.1477 -10.1477 -10.1268 -10.1268 -4.1392 -4.1392 -4.0702 -4.0702 -2.7881 -2.7881 -2.7459 -2.7459 -2.6670 -2.6670 -2.6290 -2.6290 -0.2249 -0.2249 0.5958 0.5958 0.5967 0.5967 0.6295 0.6295 0.8474 0.8474 0.9509 0.9509 1.0046 1.0046 1.0759 1.0759 1.0995 1.0995 1.6035 1.6035 1.6209 1.6209 1.7149 1.7149 1.8259 1.8259 2.0298 2.0298 2.1184 2.1184 2.1431 2.1431 2.2027 2.2027 2.2375 2.2375 7.5508 7.5508 7.5756 7.5756 7.6184 7.6184 8.5697 8.5697 9.0655 9.0655 9.0662 9.0662 9.4441 9.4441 9.5026 9.5030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 24757 PWs) bands (ev): -46.7172 -46.7172 -38.0106 -38.0106 -19.0768 -19.0768 -18.7733 -18.7733 -18.5954 -18.5954 -18.5953 -18.5953 -17.6713 -17.6713 -17.6711 -17.6711 -15.3039 -15.3039 -15.2904 -15.2904 -10.5654 -10.5654 -10.3236 -10.3236 -10.2518 -10.2518 -10.1900 -10.1900 -10.1564 -10.1564 -10.1482 -10.1482 -4.1282 -4.1282 -4.0643 -4.0643 -2.7693 -2.7693 -2.7254 -2.7254 -2.6393 -2.6393 -2.6363 -2.6363 -0.1960 -0.1960 0.4103 0.4103 0.7149 0.7149 0.8043 0.8043 0.8264 0.8264 0.8439 0.8439 1.0088 1.0088 1.0426 1.0426 1.1274 1.1274 1.6397 1.6397 1.6568 1.6568 1.7044 1.7044 1.7057 1.7057 1.9606 1.9606 2.0302 2.0302 2.0601 2.0601 2.1218 2.1218 2.3075 2.3075 7.4974 7.4974 7.6971 7.6971 7.7366 7.7366 8.6838 8.6838 9.1504 9.1504 9.1637 9.1637 9.2981 9.2981 9.8231 9.8294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 24792 PWs) bands (ev): -46.7172 -46.7172 -38.0106 -38.0106 -19.0768 -19.0768 -18.7734 -18.7734 -18.5954 -18.5954 -18.5953 -18.5953 -17.6714 -17.6714 -17.6712 -17.6712 -15.2986 -15.2986 -15.2940 -15.2940 -10.5154 -10.5154 -10.3693 -10.3693 -10.2784 -10.2784 -10.2120 -10.2120 -10.1507 -10.1507 -10.1306 -10.1306 -4.0822 -4.0822 -4.0605 -4.0605 -2.6998 -2.6998 -2.6491 -2.6491 -2.6282 -2.6282 -2.6069 -2.6069 0.0220 0.0220 0.2853 0.2853 0.5967 0.5967 0.6797 0.6797 0.8112 0.8112 0.9631 0.9631 1.0731 1.0731 1.1045 1.1045 1.1556 1.1556 1.4124 1.4124 1.4861 1.4861 1.6442 1.6442 1.7906 1.7906 1.8267 1.8267 1.8990 1.8990 1.9267 1.9267 1.9920 1.9920 2.2052 2.2052 7.6313 7.6313 7.8299 7.8299 7.8771 7.8771 9.0821 9.0821 9.5933 9.5933 9.7766 9.7766 9.8811 9.8811 9.9832 9.9833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 24778 PWs) bands (ev): -46.7172 -46.7172 -38.0106 -38.0106 -19.0768 -19.0768 -18.7734 -18.7734 -18.5954 -18.5954 -18.5954 -18.5954 -17.6714 -17.6714 -17.6711 -17.6711 -15.2999 -15.2999 -15.2932 -15.2932 -10.5253 -10.5253 -10.3444 -10.3444 -10.2974 -10.2974 -10.1992 -10.1992 -10.1659 -10.1659 -10.1176 -10.1176 -4.0959 -4.0959 -4.0636 -4.0636 -2.7188 -2.7188 -2.6618 -2.6618 -2.6567 -2.6567 -2.6102 -2.6102 0.0075 0.0075 0.2992 0.2992 0.5211 0.5211 0.7430 0.7430 0.9247 0.9247 0.9473 0.9473 0.9711 0.9711 1.0065 1.0065 1.2382 1.2382 1.4329 1.4329 1.5851 1.5851 1.6127 1.6127 1.7862 1.7862 1.8402 1.8402 1.9996 1.9996 2.0411 2.0411 2.0805 2.0805 2.1286 2.1286 7.6855 7.6855 7.7138 7.7138 7.7750 7.7750 9.1859 9.1859 9.5180 9.5180 9.5939 9.5939 9.6756 9.6756 9.7273 9.7273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 24742 PWs) bands (ev): -46.7172 -46.7172 -38.0106 -38.0106 -19.0767 -19.0767 -18.7734 -18.7734 -18.5954 -18.5954 -18.5954 -18.5954 -17.6715 -17.6715 -17.6711 -17.6711 -15.2968 -15.2968 -15.2963 -15.2963 -10.5146 -10.5146 -10.2993 -10.2993 -10.2975 -10.2975 -10.2971 -10.2971 -10.1328 -10.1328 -10.1089 -10.1089 -4.0819 -4.0819 -4.0787 -4.0787 -2.7101 -2.7101 -2.6963 -2.6963 -2.6190 -2.6190 -2.6186 -2.6186 0.0404 0.0404 0.4087 0.4087 0.5132 0.5132 0.5252 0.5252 0.8435 0.8435 1.0296 1.0296 1.0532 1.0532 1.2100 1.2100 1.2240 1.2240 1.2383 1.2383 1.4600 1.4600 1.4822 1.4822 1.9508 1.9508 1.9853 1.9853 1.9875 1.9875 2.0556 2.0556 2.0725 2.0725 2.0912 2.0912 7.6570 7.6570 7.7026 7.7026 7.7431 7.7431 9.4086 9.4086 9.4333 9.4333 9.7352 9.7707 9.7709 9.7866 9.7866 9.8071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 24792 PWs) bands (ev): -46.7172 -46.7172 -38.0106 -38.0106 -19.0768 -19.0768 -18.7734 -18.7734 -18.5954 -18.5954 -18.5953 -18.5953 -17.6714 -17.6714 -17.6712 -17.6712 -15.2986 -15.2986 -15.2940 -15.2940 -10.5154 -10.5154 -10.3693 -10.3693 -10.2784 -10.2784 -10.2120 -10.2120 -10.1507 -10.1507 -10.1306 -10.1306 -4.0822 -4.0822 -4.0605 -4.0605 -2.6998 -2.6998 -2.6491 -2.6491 -2.6282 -2.6282 -2.6069 -2.6069 0.0220 0.0220 0.2854 0.2854 0.5967 0.5967 0.6797 0.6797 0.8112 0.8112 0.9631 0.9631 1.0731 1.0731 1.1045 1.1045 1.1556 1.1556 1.4124 1.4124 1.4861 1.4861 1.6442 1.6442 1.7906 1.7906 1.8267 1.8267 1.8990 1.8990 1.9267 1.9267 1.9920 1.9920 2.2052 2.2052 7.6313 7.6313 7.8299 7.8299 7.8771 7.8771 9.0821 9.0821 9.5933 9.5933 9.7766 9.7766 9.8811 9.8811 9.9832 9.9833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 24764 PWs) bands (ev): -46.7172 -46.7172 -38.0106 -38.0106 -19.0768 -19.0768 -18.7734 -18.7734 -18.5954 -18.5954 -18.5953 -18.5953 -17.6713 -17.6713 -17.6711 -17.6711 -15.2991 -15.2991 -15.2929 -15.2929 -10.5255 -10.5255 -10.3752 -10.3752 -10.2496 -10.2496 -10.1960 -10.1960 -10.1620 -10.1620 -10.1542 -10.1542 -4.0771 -4.0771 -4.0485 -4.0485 -2.7002 -2.7002 -2.6107 -2.6107 -2.6044 -2.6044 -2.6023 -2.6023 -0.0878 -0.0878 0.4399 0.4399 0.5023 0.5023 0.7959 0.7959 0.8485 0.8485 0.8797 0.8797 1.1084 1.1084 1.1488 1.1488 1.2028 1.2028 1.2653 1.2653 1.5828 1.5828 1.6578 1.6578 1.6739 1.6739 1.6905 1.6905 1.7575 1.7575 1.8730 1.8730 1.9573 1.9573 2.2977 2.2977 7.5572 7.5572 7.9701 7.9701 8.0173 8.0173 8.7658 8.7658 9.5605 9.5605 9.7955 9.7955 10.0530 10.0530 10.2155 10.2155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 24792 PWs) bands (ev): -46.7172 -46.7172 -38.0106 -38.0106 -19.0768 -19.0768 -18.7734 -18.7734 -18.5954 -18.5954 -18.5953 -18.5953 -17.6714 -17.6714 -17.6712 -17.6712 -15.2986 -15.2986 -15.2940 -15.2940 -10.5154 -10.5154 -10.3693 -10.3693 -10.2784 -10.2784 -10.2120 -10.2120 -10.1507 -10.1507 -10.1306 -10.1306 -4.0822 -4.0822 -4.0605 -4.0605 -2.6998 -2.6998 -2.6491 -2.6491 -2.6282 -2.6282 -2.6069 -2.6069 0.0220 0.0220 0.2853 0.2853 0.5967 0.5967 0.6797 0.6797 0.8112 0.8112 0.9631 0.9631 1.0731 1.0731 1.1045 1.1045 1.1556 1.1556 1.4124 1.4124 1.4861 1.4861 1.6442 1.6442 1.7906 1.7906 1.8267 1.8267 1.8990 1.8990 1.9267 1.9267 1.9920 1.9920 2.2052 2.2052 7.6313 7.6313 7.8299 7.8299 7.8771 7.8771 9.0821 9.0821 9.5933 9.5933 9.7766 9.7766 9.8811 9.8811 9.9832 9.9833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 24778 PWs) bands (ev): -46.7172 -46.7172 -38.0106 -38.0106 -19.0768 -19.0768 -18.7734 -18.7734 -18.5954 -18.5954 -18.5954 -18.5954 -17.6714 -17.6714 -17.6711 -17.6711 -15.2999 -15.2999 -15.2932 -15.2932 -10.5253 -10.5253 -10.3444 -10.3444 -10.2974 -10.2974 -10.1992 -10.1992 -10.1659 -10.1659 -10.1176 -10.1176 -4.0959 -4.0959 -4.0636 -4.0636 -2.7188 -2.7188 -2.6618 -2.6618 -2.6567 -2.6567 -2.6102 -2.6102 0.0075 0.0075 0.2992 0.2992 0.5211 0.5211 0.7430 0.7430 0.9247 0.9247 0.9473 0.9473 0.9711 0.9711 1.0065 1.0065 1.2382 1.2382 1.4329 1.4329 1.5851 1.5851 1.6127 1.6127 1.7862 1.7862 1.8402 1.8402 1.9996 1.9996 2.0411 2.0411 2.0805 2.0805 2.1286 2.1286 7.6855 7.6855 7.7138 7.7138 7.7750 7.7750 9.1859 9.1859 9.5180 9.5180 9.5939 9.5939 9.6756 9.6756 9.7273 9.7273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 24784 PWs) bands (ev): -46.7172 -46.7172 -38.0106 -38.0106 -19.0768 -19.0768 -18.7734 -18.7734 -18.5954 -18.5954 -18.5953 -18.5953 -17.6713 -17.6713 -17.6712 -17.6712 -15.2960 -15.2960 -15.2959 -15.2959 -10.4967 -10.4967 -10.4000 -10.4000 -10.2779 -10.2779 -10.1883 -10.1883 -10.1565 -10.1565 -10.1436 -10.1436 -4.0641 -4.0641 -4.0613 -4.0613 -2.6567 -2.6567 -2.6520 -2.6520 -2.6104 -2.6104 -2.6027 -2.6027 0.0958 0.0958 0.2087 0.2087 0.6375 0.6375 0.7246 0.7246 0.7320 0.7320 0.9707 0.9707 1.0094 1.0094 1.1058 1.1058 1.1413 1.1413 1.5412 1.5412 1.5669 1.5669 1.6747 1.6747 1.6905 1.6905 1.7099 1.7099 1.7409 1.7409 1.8342 1.8342 2.0885 2.0885 2.1063 2.1063 7.7414 7.7414 7.7751 7.7751 7.9966 7.9966 9.0223 9.0223 9.8932 9.8932 10.0746 10.0746 10.0755 10.0755 10.2067 10.2067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.1193 ev ! total energy = -468.90966736 Ry Harris-Foulkes estimate = -468.90966735 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -176.24505590 Ry hartree contribution = 116.27898460 Ry xc contribution = -110.76705775 Ry ewald contribution = -298.17653831 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Cs2NaYCl6.save init_run : 4.51s CPU 4.68s WALL ( 1 calls) electrons : 124.49s CPU 125.34s WALL ( 1 calls) Called by init_run: wfcinit : 3.60s CPU 3.64s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 106.78s CPU 107.45s WALL ( 9 calls) sum_band : 14.83s CPU 14.94s WALL ( 9 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.10s CPU 0.10s WALL ( 9 calls) newd : 2.85s CPU 2.90s WALL ( 9 calls) mix_rho : 0.09s CPU 0.09s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.33s WALL ( 247 calls) cegterg : 101.19s CPU 101.83s WALL ( 117 calls) Called by sum_band: sum_band:bec : 0.98s CPU 1.01s WALL ( 117 calls) addusdens : 0.72s CPU 0.74s WALL ( 9 calls) Called by *egterg: h_psi : 74.49s CPU 75.13s WALL ( 728 calls) s_psi : 3.83s CPU 3.79s WALL ( 728 calls) g_psi : 0.11s CPU 0.09s WALL ( 598 calls) cdiaghg : 16.59s CPU 16.67s WALL ( 702 calls) cegterg:over : 3.50s CPU 3.50s WALL ( 598 calls) cegterg:upda : 3.03s CPU 3.01s WALL ( 598 calls) cegterg:last : 0.91s CPU 0.92s WALL ( 117 calls) cdiaghg:chol : 0.63s CPU 0.70s WALL ( 702 calls) cdiaghg:inve : 0.55s CPU 0.50s WALL ( 702 calls) cdiaghg:para : 1.12s CPU 1.09s WALL ( 1404 calls) Called by h_psi: h_psi:vloc : 65.27s CPU 65.88s WALL ( 728 calls) h_psi:vnl : 9.07s CPU 9.11s WALL ( 728 calls) add_vuspsi : 4.88s CPU 4.93s WALL ( 728 calls) General routines calbec : 5.60s CPU 5.58s WALL ( 845 calls) fft : 0.29s CPU 0.31s WALL ( 273 calls) ffts : 0.10s CPU 0.08s WALL ( 72 calls) fftw : 73.77s CPU 74.24s WALL ( 152480 calls) interpolate : 0.16s CPU 0.16s WALL ( 72 calls) Parallel routines fft_scatter : 34.60s CPU 34.97s WALL ( 152825 calls) PWSCF : 2m16.63s CPU 2m21.09s WALL This run was terminated on: 8: 1:13 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=