Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:58:19 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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 92 64 17 4923 2876 409 Max 93 65 18 4928 2894 415 Sum 6625 4639 1261 354669 207823 29603 bravais-lattice index = 14 lattice parameter (alat) = 14.4835 a.u. unit-cell volume = 2148.3457 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 457.0000 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)= 14.483484 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 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. # 2 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 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. # 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 Cl 7.00 35.45300 Cl( 1.00) Bi 15.00 208.98040 Bi( 1.00) Na 9.00 22.98980 Na( 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: 354669 G-vectors FFT dimensions: ( 100, 100, 100) Smooth grid: 207823 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.13 Mb ( 738, 100) NL pseudopotentials 2.12 Mb ( 369, 376) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.04 Mb ( 4926) G-vector shells 0.01 Mb ( 1394) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.50 Mb ( 738, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 1.15 Mb ( 376, 2, 100) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 83.91643, renormalised to 84.00000 Starting wfc are 96 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 9.0 secs per-process dynamical memory: 165.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.93E-04, avg # of iterations = 2.5 total cpu time spent up to now is 36.7 secs total energy = -539.50089010 Ry Harris-Foulkes estimate = -540.00385121 Ry estimated scf accuracy < 0.67322803 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-04, avg # of iterations = 3.9 total cpu time spent up to now is 53.0 secs total energy = -539.61246220 Ry Harris-Foulkes estimate = -539.94028060 Ry estimated scf accuracy < 0.62873355 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-04, avg # of iterations = 2.0 total cpu time spent up to now is 66.9 secs total energy = -539.76952359 Ry Harris-Foulkes estimate = -539.78247110 Ry estimated scf accuracy < 0.02946727 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-05, avg # of iterations = 11.4 total cpu time spent up to now is 87.0 secs total energy = -539.77569399 Ry Harris-Foulkes estimate = -539.77566092 Ry estimated scf accuracy < 0.00079260 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 ethr = 9.44E-07, avg # of iterations = 9.2 total cpu time spent up to now is 106.4 secs total energy = -539.77589577 Ry Harris-Foulkes estimate = -539.77587473 Ry estimated scf accuracy < 0.00002200 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-08, avg # of iterations = 4.1 total cpu time spent up to now is 122.6 secs total energy = -539.77590335 Ry Harris-Foulkes estimate = -539.77590275 Ry estimated scf accuracy < 0.00000136 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-09, avg # of iterations = 3.1 total cpu time spent up to now is 138.4 secs total energy = -539.77590394 Ry Harris-Foulkes estimate = -539.77590392 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-11, avg # of iterations = 3.6 total cpu time spent up to now is 155.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25893 PWs) bands (ev): -47.0055 -47.0055 -20.6629 -20.6629 -20.6629 -20.6629 -19.0596 -19.0596 -18.8815 -18.8815 -18.8815 -18.8815 -17.7089 -17.7089 -17.7089 -17.7089 -17.6639 -17.6639 -15.5644 -15.5644 -15.5481 -15.5481 -11.2688 -11.2688 -10.5969 -10.5969 -10.5664 -10.5664 -10.5664 -10.5664 -10.3100 -10.3100 -10.3100 -10.3100 -6.2435 -6.2435 -4.3989 -4.3989 -4.3275 -4.3275 -3.0257 -3.0257 -3.0257 -3.0257 -2.9102 -2.9102 -2.9102 -2.9102 -0.9793 -0.9793 -0.4183 -0.4183 -0.4183 -0.4183 0.9392 0.9392 1.0089 1.0089 1.0089 1.0089 1.3908 1.3908 1.3908 1.3908 1.5711 1.5711 1.5711 1.5711 1.6290 1.6290 1.6674 1.6674 1.8228 1.8228 1.8507 1.8507 1.8507 1.8507 2.0662 2.0662 2.1219 2.1219 2.1219 2.1219 5.7219 5.7219 7.2980 7.2980 7.2980 7.2980 7.9634 7.9634 8.5021 8.5021 8.5021 8.5021 9.4018 9.4018 9.4018 9.4018 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 0.0000 0.0000 0.0000 0.0000 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 ( 25996 PWs) bands (ev): -47.0055 -47.0055 -20.6629 -20.6629 -20.6629 -20.6629 -19.0596 -19.0596 -18.8815 -18.8815 -18.8815 -18.8815 -17.7089 -17.7089 -17.7089 -17.7089 -17.6639 -17.6639 -15.5614 -15.5614 -15.5499 -15.5499 -11.2396 -11.2396 -10.6347 -10.6347 -10.5674 -10.5674 -10.5501 -10.5501 -10.3300 -10.3300 -10.3297 -10.3297 -6.1936 -6.1936 -4.3688 -4.3688 -4.3178 -4.3178 -2.9892 -2.9892 -2.9577 -2.9577 -2.9047 -2.9047 -2.8738 -2.8738 -1.0033 -1.0033 -0.4854 -0.4854 -0.3126 -0.3126 0.8892 0.8892 1.0111 1.0111 1.0256 1.0256 1.2202 1.2202 1.2412 1.2412 1.3366 1.3366 1.4527 1.4527 1.4835 1.4835 1.6581 1.6581 1.7435 1.7435 1.8415 1.8415 1.9363 1.9363 2.0061 2.0061 2.0300 2.0300 2.3304 2.3304 5.8164 5.8164 7.3661 7.3661 7.6762 7.6762 8.4679 8.4679 8.8469 8.8470 8.8547 8.8547 9.5739 9.5740 9.7152 9.7215 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 0.0000 0.0000 0.0000 0.0000 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 ( 25966 PWs) bands (ev): -47.0055 -47.0055 -20.6629 -20.6629 -20.6629 -20.6629 -19.0596 -19.0596 -18.8815 -18.8815 -18.8815 -18.8815 -17.7089 -17.7089 -17.7089 -17.7089 -17.6639 -17.6639 -15.5550 -15.5550 -15.5550 -15.5550 -11.2045 -11.2045 -10.6934 -10.6934 -10.5497 -10.5497 -10.5303 -10.5303 -10.3533 -10.3533 -10.3530 -10.3530 -6.1433 -6.1433 -4.3239 -4.3239 -4.3230 -4.3230 -2.9262 -2.9262 -2.9254 -2.9254 -2.8624 -2.8624 -2.8590 -2.8590 -1.0798 -1.0798 -0.4556 -0.4556 -0.1735 -0.1735 0.8167 0.8167 0.9485 0.9485 0.9730 0.9730 1.0664 1.0664 1.1885 1.1885 1.1956 1.1956 1.2746 1.2746 1.2791 1.2791 1.7394 1.7394 1.7902 1.7902 1.8252 1.8252 1.8395 1.8395 1.8908 1.8908 1.9238 1.9238 2.6260 2.6260 5.8319 5.8319 7.4970 7.4970 8.0968 8.0968 9.1788 9.1788 9.4007 9.4008 9.4273 9.4273 9.4642 9.4642 9.6471 9.6496 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 0.0000 0.0000 0.0000 0.0000 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 ( 25996 PWs) bands (ev): -47.0055 -47.0055 -20.6629 -20.6629 -20.6629 -20.6629 -19.0596 -19.0596 -18.8815 -18.8815 -18.8815 -18.8815 -17.7089 -17.7089 -17.7089 -17.7089 -17.6639 -17.6639 -15.5614 -15.5614 -15.5499 -15.5499 -11.2396 -11.2396 -10.6347 -10.6347 -10.5674 -10.5674 -10.5501 -10.5501 -10.3300 -10.3300 -10.3297 -10.3297 -6.1936 -6.1936 -4.3688 -4.3688 -4.3178 -4.3178 -2.9892 -2.9892 -2.9577 -2.9577 -2.9047 -2.9047 -2.8738 -2.8738 -1.0033 -1.0033 -0.4854 -0.4854 -0.3126 -0.3126 0.8892 0.8892 1.0111 1.0111 1.0256 1.0256 1.2202 1.2202 1.2412 1.2412 1.3366 1.3366 1.4527 1.4527 1.4835 1.4835 1.6581 1.6581 1.7435 1.7435 1.8415 1.8415 1.9363 1.9363 2.0061 2.0061 2.0300 2.0300 2.3304 2.3304 5.8164 5.8164 7.3661 7.3661 7.6762 7.6762 8.4679 8.4679 8.8469 8.8469 8.8547 8.8547 9.5738 9.5738 9.7094 9.7099 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 0.0000 0.0000 0.0000 0.0000 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 ( 25869 PWs) bands (ev): -47.0055 -47.0055 -20.6629 -20.6629 -20.6629 -20.6629 -19.0596 -19.0596 -18.8815 -18.8815 -18.8815 -18.8815 -17.7089 -17.7089 -17.7089 -17.7089 -17.6639 -17.6639 -15.5608 -15.5608 -15.5500 -15.5500 -11.2324 -11.2324 -10.6050 -10.6050 -10.5772 -10.5772 -10.5710 -10.5710 -10.3685 -10.3685 -10.3082 -10.3082 -6.1795 -6.1795 -4.3607 -4.3607 -4.3123 -4.3123 -2.9778 -2.9778 -2.9399 -2.9399 -2.8797 -2.8797 -2.8787 -2.8787 -0.9616 -0.9616 -0.4174 -0.4174 -0.4104 -0.4104 0.8035 0.8035 0.9884 0.9884 1.0598 1.0598 1.0908 1.0908 1.3410 1.3410 1.3867 1.3867 1.4992 1.4992 1.5031 1.5031 1.5626 1.5626 1.6626 1.6626 1.7609 1.7609 1.8324 1.8324 1.8831 1.8831 2.0949 2.0949 2.4405 2.4405 5.9052 5.9052 7.5877 7.5877 7.6011 7.6011 8.6079 8.6079 8.9672 8.9672 9.0346 9.0347 9.6366 9.6366 9.7237 9.7238 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 0.0000 0.0000 0.0000 0.0000 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 ( 25949 PWs) bands (ev): -47.0055 -47.0055 -20.6629 -20.6629 -20.6629 -20.6629 -19.0596 -19.0596 -18.8815 -18.8815 -18.8815 -18.8815 -17.7089 -17.7089 -17.7089 -17.7089 -17.6639 -17.6639 -15.5567 -15.5567 -15.5529 -15.5529 -11.2001 -11.2001 -10.6520 -10.6520 -10.5711 -10.5711 -10.5526 -10.5526 -10.3911 -10.3911 -10.3275 -10.3275 -6.1320 -6.1320 -4.3252 -4.3252 -4.3078 -4.3078 -2.9247 -2.9247 -2.8837 -2.8837 -2.8661 -2.8661 -2.8501 -2.8501 -0.9769 -0.9769 -0.4631 -0.4631 -0.2640 -0.2640 0.7453 0.7453 0.7999 0.7999 0.9898 0.9898 1.1051 1.1051 1.2351 1.2351 1.2520 1.2520 1.3397 1.3397 1.4468 1.4468 1.6136 1.6136 1.6580 1.6580 1.6869 1.6869 1.7078 1.7078 1.7707 1.7707 2.0016 2.0016 2.7088 2.7088 6.0023 6.0023 7.6711 7.6711 8.0480 8.0480 9.2833 9.2834 9.5006 9.5006 9.6922 9.6922 9.7277 9.7277 9.9178 9.9180 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 0.0000 0.0000 0.0000 0.0000 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 ( 25973 PWs) bands (ev): -47.0055 -47.0055 -20.6629 -20.6629 -20.6629 -20.6629 -19.0596 -19.0596 -18.8815 -18.8815 -18.8815 -18.8815 -17.7089 -17.7089 -17.7089 -17.7089 -17.6639 -17.6639 -15.5577 -15.5577 -15.5523 -15.5523 -11.2087 -11.2087 -10.6555 -10.6555 -10.5820 -10.5820 -10.5379 -10.5379 -10.3531 -10.3531 -10.3468 -10.3468 -6.1461 -6.1461 -4.3354 -4.3354 -4.3110 -4.3110 -2.9362 -2.9362 -2.8935 -2.8935 -2.8927 -2.8927 -2.8535 -2.8535 -0.9989 -0.9989 -0.4989 -0.4989 -0.2451 -0.2451 0.8367 0.8367 0.9332 0.9332 0.9953 0.9953 1.0738 1.0738 1.0907 1.0907 1.3083 1.3083 1.3837 1.3837 1.4602 1.4602 1.5901 1.5901 1.6487 1.6487 1.7699 1.7699 1.8158 1.8158 1.9006 1.9006 1.9321 1.9321 2.6275 2.6275 5.9398 5.9398 7.5497 7.5497 7.9798 7.9798 9.1157 9.1157 9.2360 9.2360 9.4798 9.4798 9.6919 9.6919 9.9215 9.9216 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 0.0000 0.0000 0.0000 0.0000 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 ( 25966 PWs) bands (ev): -47.0055 -47.0055 -20.6629 -20.6629 -20.6629 -20.6629 -19.0596 -19.0596 -18.8815 -18.8815 -18.8815 -18.8815 -17.7089 -17.7089 -17.7089 -17.7089 -17.6639 -17.6639 -15.5550 -15.5550 -15.5550 -15.5550 -11.2045 -11.2045 -10.6934 -10.6934 -10.5497 -10.5497 -10.5303 -10.5303 -10.3533 -10.3533 -10.3530 -10.3530 -6.1433 -6.1433 -4.3239 -4.3239 -4.3230 -4.3230 -2.9262 -2.9262 -2.9254 -2.9254 -2.8624 -2.8624 -2.8590 -2.8590 -1.0798 -1.0798 -0.4556 -0.4556 -0.1735 -0.1735 0.8167 0.8167 0.9485 0.9485 0.9730 0.9730 1.0664 1.0664 1.1885 1.1885 1.1956 1.1956 1.2746 1.2746 1.2791 1.2791 1.7394 1.7394 1.7902 1.7902 1.8252 1.8252 1.8395 1.8395 1.8908 1.8908 1.9238 1.9238 2.6260 2.6260 5.8319 5.8319 7.4970 7.4970 8.0968 8.0968 9.1788 9.1788 9.4007 9.4007 9.4273 9.4274 9.4642 9.4642 9.6471 9.6477 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 0.0000 0.0000 0.0000 0.0000 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 ( 25949 PWs) bands (ev): -47.0055 -47.0055 -20.6629 -20.6629 -20.6629 -20.6629 -19.0596 -19.0596 -18.8815 -18.8815 -18.8815 -18.8815 -17.7089 -17.7089 -17.7089 -17.7089 -17.6639 -17.6639 -15.5567 -15.5567 -15.5529 -15.5529 -11.2001 -11.2001 -10.6520 -10.6520 -10.5711 -10.5711 -10.5526 -10.5526 -10.3911 -10.3911 -10.3275 -10.3275 -6.1320 -6.1320 -4.3252 -4.3252 -4.3078 -4.3078 -2.9247 -2.9247 -2.8837 -2.8837 -2.8661 -2.8661 -2.8501 -2.8501 -0.9769 -0.9769 -0.4631 -0.4631 -0.2640 -0.2640 0.7453 0.7453 0.7999 0.7999 0.9898 0.9898 1.1051 1.1051 1.2351 1.2351 1.2520 1.2520 1.3397 1.3397 1.4468 1.4468 1.6136 1.6136 1.6580 1.6580 1.6869 1.6869 1.7078 1.7078 1.7707 1.7707 2.0016 2.0016 2.7088 2.7088 6.0023 6.0023 7.6711 7.6711 8.0480 8.0480 9.2833 9.2834 9.5006 9.5006 9.6922 9.6922 9.7277 9.7277 9.9178 9.9179 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 0.0000 0.0000 0.0000 0.0000 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 ( 26022 PWs) bands (ev): -47.0055 -47.0055 -20.6629 -20.6629 -20.6629 -20.6629 -19.0596 -19.0596 -18.8815 -18.8815 -18.8815 -18.8815 -17.7090 -17.7090 -17.7089 -17.7089 -17.6639 -17.6639 -15.5572 -15.5572 -15.5519 -15.5519 -11.1957 -11.1957 -10.6031 -10.6031 -10.5756 -10.5756 -10.5701 -10.5701 -10.4540 -10.4540 -10.3064 -10.3064 -6.1204 -6.1204 -4.3222 -4.3222 -4.2973 -4.2973 -2.9286 -2.9286 -2.8482 -2.8482 -2.8481 -2.8481 -2.8467 -2.8467 -0.9110 -0.9110 -0.4047 -0.4047 -0.2932 -0.2932 0.5178 0.5178 0.6172 0.6172 1.1101 1.1101 1.2520 1.2520 1.2772 1.2772 1.3875 1.3875 1.4345 1.4345 1.4376 1.4376 1.4736 1.4736 1.5005 1.5005 1.5811 1.5811 1.5865 1.5865 1.6496 1.6496 2.0861 2.0861 2.7708 2.7708 6.1044 6.1044 7.8770 7.8770 8.0887 8.0887 9.2640 9.2640 9.5505 9.5506 9.7253 9.7253 10.1112 10.1112 10.2236 10.2236 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 0.0000 0.0000 0.0000 0.0000 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 ( 25949 PWs) bands (ev): -47.0055 -47.0055 -20.6629 -20.6629 -20.6629 -20.6629 -19.0596 -19.0596 -18.8815 -18.8815 -18.8815 -18.8815 -17.7089 -17.7089 -17.7089 -17.7089 -17.6639 -17.6639 -15.5567 -15.5567 -15.5529 -15.5529 -11.2001 -11.2001 -10.6520 -10.6520 -10.5711 -10.5711 -10.5526 -10.5526 -10.3911 -10.3911 -10.3275 -10.3275 -6.1320 -6.1320 -4.3252 -4.3252 -4.3078 -4.3078 -2.9247 -2.9247 -2.8837 -2.8837 -2.8661 -2.8661 -2.8501 -2.8501 -0.9769 -0.9769 -0.4631 -0.4631 -0.2640 -0.2640 0.7453 0.7453 0.7999 0.7999 0.9898 0.9898 1.1051 1.1051 1.2351 1.2351 1.2520 1.2520 1.3397 1.3397 1.4468 1.4468 1.6136 1.6136 1.6580 1.6580 1.6869 1.6869 1.7078 1.7078 1.7707 1.7707 2.0016 2.0016 2.7088 2.7088 6.0023 6.0023 7.6711 7.6711 8.0480 8.0480 9.2833 9.2833 9.5006 9.5006 9.6922 9.6922 9.7277 9.7277 9.9178 9.9178 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 0.0000 0.0000 0.0000 0.0000 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 ( 25973 PWs) bands (ev): -47.0055 -47.0055 -20.6629 -20.6629 -20.6629 -20.6629 -19.0596 -19.0596 -18.8815 -18.8815 -18.8815 -18.8815 -17.7089 -17.7089 -17.7089 -17.7089 -17.6639 -17.6639 -15.5577 -15.5577 -15.5523 -15.5523 -11.2087 -11.2087 -10.6555 -10.6555 -10.5820 -10.5820 -10.5379 -10.5379 -10.3531 -10.3531 -10.3468 -10.3468 -6.1461 -6.1461 -4.3354 -4.3354 -4.3110 -4.3110 -2.9362 -2.9362 -2.8935 -2.8935 -2.8927 -2.8927 -2.8535 -2.8535 -0.9989 -0.9989 -0.4989 -0.4989 -0.2451 -0.2451 0.8367 0.8367 0.9332 0.9332 0.9953 0.9953 1.0738 1.0738 1.0907 1.0907 1.3083 1.3083 1.3837 1.3837 1.4602 1.4602 1.5901 1.5901 1.6487 1.6487 1.7699 1.7699 1.8158 1.8158 1.9006 1.9006 1.9321 1.9321 2.6275 2.6275 5.9398 5.9398 7.5497 7.5497 7.9798 7.9798 9.1157 9.1157 9.2360 9.2360 9.4797 9.4798 9.6919 9.6919 9.9215 9.9216 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 0.0000 0.0000 0.0000 0.0000 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 ( 25936 PWs) bands (ev): -47.0055 -47.0055 -20.6629 -20.6629 -20.6629 -20.6629 -19.0596 -19.0596 -18.8815 -18.8815 -18.8815 -18.8815 -17.7089 -17.7089 -17.7089 -17.7089 -17.6639 -17.6639 -15.5545 -15.5545 -15.5545 -15.5545 -11.1909 -11.1909 -10.6296 -10.6296 -10.5874 -10.5874 -10.5717 -10.5717 -10.3888 -10.3888 -10.3366 -10.3366 -6.1180 -6.1180 -4.3105 -4.3105 -4.3087 -4.3087 -2.8908 -2.8908 -2.8876 -2.8876 -2.8496 -2.8496 -2.8465 -2.8465 -0.9322 -0.9322 -0.4323 -0.4323 -0.3282 -0.3282 0.7960 0.7960 0.7967 0.7967 0.8234 0.8234 1.0331 1.0331 1.2865 1.2865 1.3843 1.3843 1.4008 1.4008 1.4589 1.4589 1.4927 1.4927 1.5125 1.5125 1.6066 1.6066 1.6134 1.6134 1.8862 1.8862 1.8969 1.8969 2.7910 2.7910 6.0851 6.0851 7.8494 7.8494 8.0288 8.0288 9.7576 9.7576 9.7750 9.7751 9.9339 9.9339 9.9417 9.9423 9.9573 9.9574 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 0.0000 0.0000 0.0000 0.0000 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 3.0904 ev ! total energy = -539.77590398 Ry Harris-Foulkes estimate = -539.77590397 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -238.55224674 Ry hartree contribution = 151.22024884 Ry xc contribution = -124.94794790 Ry ewald contribution = -327.49595818 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Cs2NaBiCl6.save init_run : 5.40s CPU 5.65s WALL ( 1 calls) electrons : 144.28s CPU 146.42s WALL ( 1 calls) Called by init_run: wfcinit : 4.24s CPU 4.29s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 122.75s CPU 123.53s WALL ( 9 calls) sum_band : 18.30s CPU 18.97s WALL ( 9 calls) v_of_rho : 0.20s CPU 0.20s WALL ( 9 calls) v_h : 0.01s CPU 0.02s WALL ( 9 calls) v_xc : 0.19s CPU 0.18s WALL ( 9 calls) newd : 3.13s CPU 3.86s WALL ( 9 calls) mix_rho : 0.11s CPU 0.11s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.35s WALL ( 247 calls) cegterg : 116.69s CPU 117.43s WALL ( 117 calls) Called by sum_band: sum_band:bec : 1.03s CPU 1.03s WALL ( 117 calls) addusdens : 1.15s CPU 1.71s WALL ( 9 calls) Called by *egterg: h_psi : 86.29s CPU 86.93s WALL ( 737 calls) s_psi : 3.97s CPU 3.96s WALL ( 737 calls) g_psi : 0.10s CPU 0.10s WALL ( 607 calls) cdiaghg : 20.03s CPU 20.10s WALL ( 711 calls) cegterg:over : 3.78s CPU 3.82s WALL ( 607 calls) cegterg:upda : 3.22s CPU 3.26s WALL ( 607 calls) cegterg:last : 1.00s CPU 1.01s WALL ( 117 calls) cdiaghg:chol : 0.79s CPU 0.78s WALL ( 711 calls) cdiaghg:inve : 0.62s CPU 0.59s WALL ( 711 calls) cdiaghg:para : 1.24s CPU 1.32s WALL ( 1422 calls) Called by h_psi: h_psi:vloc : 76.44s CPU 77.03s WALL ( 737 calls) h_psi:vnl : 9.74s CPU 9.76s WALL ( 737 calls) add_vuspsi : 5.30s CPU 5.21s WALL ( 737 calls) General routines calbec : 5.97s CPU 6.09s WALL ( 854 calls) fft : 0.65s CPU 0.65s WALL ( 273 calls) ffts : 0.08s CPU 0.09s WALL ( 72 calls) fftw : 86.09s CPU 87.01s WALL ( 154336 calls) interpolate : 0.22s CPU 0.22s WALL ( 72 calls) Parallel routines fft_scatter : 43.51s CPU 44.07s WALL ( 154681 calls) PWSCF : 2m38.54s CPU 2m48.99s WALL This run was terminated on: 0: 1: 8 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=