Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:19:22 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 166 137 37 6916 5195 735 Max 167 138 38 6921 5218 738 Sum 6005 4957 1353 249083 187357 26533 bravais-lattice index = 14 lattice parameter (alat) = 15.2728 a.u. unit-cell volume = 2530.5898 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 156.00 number of Kohn-Sham states= 188 kinetic-energy cutoff = 67.0000 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)= 15.272765 celldm(2)= 1.000000 celldm(3)= 0.710344 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 0.710344 ) 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 1.407769 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) I 7.00 126.90450 I( 1.00) 4 Sym. Ops. (no 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_4 (-4) there are 8 classes and 4 irreducible representations the character table: E -E S4^3 -S4^3 C2 -C2 S4 -S4 G_5 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_6 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_8 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 imaginary part E -E S4^3 -S4^3 C2 -C2 S4 -S4 G_5 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 G_6 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_7 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 G_8 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E S4^3 4 inv. 90 deg rotation - cart. axis [0,0,1] -S4^3 -4 inv. 90 deg rotation - cart. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E S4 3 inv. 90 deg rotation - cart. axis [0,0,-1] -S4 -3 inv. 90 deg rotation - cart. axis [0,0,-1] E Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3519422), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7038843), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.3519422), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.7038843), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.3519422), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.7038843), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 Dense grid: 249083 G-vectors FFT dimensions: ( 90, 90, 64) Smooth grid: 187357 G-vectors FFT dimensions: ( 80, 80, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.78 Mb ( 1318, 188) NL pseudopotentials 4.59 Mb ( 659, 456) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6918) G-vector shells 0.02 Mb ( 3099) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 15.12 Mb ( 1318, 752) Each subspace H/S matrix 0.54 Mb ( 188, 188) Each matrix 2.62 Mb ( 456, 2, 188) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 155.98692, renormalised to 156.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 24.4 secs total energy = -906.47107532 Ry Harris-Foulkes estimate = -914.29821893 Ry estimated scf accuracy < 10.08351578 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-03, avg # of iterations = 3.0 total cpu time spent up to now is 45.0 secs total energy = -908.17810332 Ry Harris-Foulkes estimate = -916.48920240 Ry estimated scf accuracy < 18.90757771 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-03, avg # of iterations = 3.9 total cpu time spent up to now is 59.8 secs total energy = -910.28364147 Ry Harris-Foulkes estimate = -910.59713403 Ry estimated scf accuracy < 1.48500415 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.52E-04, avg # of iterations = 4.0 total cpu time spent up to now is 82.1 secs total energy = -911.81296899 Ry Harris-Foulkes estimate = -911.95695539 Ry estimated scf accuracy < 0.33917369 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-04, avg # of iterations = 1.2 total cpu time spent up to now is 94.8 secs total energy = -911.83383244 Ry Harris-Foulkes estimate = -911.85419216 Ry estimated scf accuracy < 0.04122176 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-05, avg # of iterations = 4.7 total cpu time spent up to now is 119.9 secs total energy = -911.87478130 Ry Harris-Foulkes estimate = -911.88705189 Ry estimated scf accuracy < 0.05208712 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-05, avg # of iterations = 1.0 total cpu time spent up to now is 132.3 secs total energy = -911.87181569 Ry Harris-Foulkes estimate = -911.87756658 Ry estimated scf accuracy < 0.01992497 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-05, avg # of iterations = 3.0 total cpu time spent up to now is 148.6 secs total energy = -911.87521525 Ry Harris-Foulkes estimate = -911.87593306 Ry estimated scf accuracy < 0.00164578 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 5.9 total cpu time spent up to now is 168.9 secs total energy = -911.87563431 Ry Harris-Foulkes estimate = -911.87577519 Ry estimated scf accuracy < 0.00036811 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-07, avg # of iterations = 2.7 total cpu time spent up to now is 183.6 secs total energy = -911.87566559 Ry Harris-Foulkes estimate = -911.87568497 Ry estimated scf accuracy < 0.00005085 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-08, avg # of iterations = 3.1 total cpu time spent up to now is 202.1 secs total energy = -911.87569596 Ry Harris-Foulkes estimate = -911.87570184 Ry estimated scf accuracy < 0.00001363 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-09, avg # of iterations = 3.3 total cpu time spent up to now is 217.6 secs total energy = -911.87569857 Ry Harris-Foulkes estimate = -911.87569879 Ry estimated scf accuracy < 0.00000123 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-10, avg # of iterations = 3.9 total cpu time spent up to now is 238.9 secs total energy = -911.87569874 Ry Harris-Foulkes estimate = -911.87570045 Ry estimated scf accuracy < 0.00000499 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-10, avg # of iterations = 4.1 total cpu time spent up to now is 258.8 secs total energy = -911.87569925 Ry Harris-Foulkes estimate = -911.87569931 Ry estimated scf accuracy < 0.00000014 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-11, avg # of iterations = 2.7 total cpu time spent up to now is 272.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23425 PWs) bands (ev): -44.6394 -44.6394 -44.4993 -44.4993 -16.7789 -16.7789 -16.7223 -16.7223 -16.5922 -16.5922 -16.5560 -16.5560 -16.5493 -16.5493 -16.4195 -16.4195 -16.4104 -16.4104 -16.3241 -16.3241 -15.9619 -15.9619 -15.9556 -15.9556 -15.5403 -15.5403 -15.2167 -15.2167 -13.8945 -13.8945 -13.8784 -13.8784 -13.4285 -13.4285 -13.4059 -13.4059 -13.3836 -13.3836 -13.1373 -13.1373 -13.1322 -13.1322 -13.1049 -13.1049 -13.0988 -13.0988 -13.0145 -13.0145 -7.9658 -7.9658 -7.5611 -7.5611 -6.8123 -6.8123 -6.6733 -6.6733 -6.6565 -6.6565 -5.0258 -5.0258 -3.1892 -3.1892 -3.0266 -3.0266 -2.0768 -2.0768 -1.5667 -1.5667 -1.5093 -1.5093 -1.4602 -1.4602 -1.2369 -1.2369 -1.0827 -1.0827 -0.9628 -0.9628 -0.9402 -0.9402 -0.6011 -0.6011 -0.4927 -0.4927 -0.4029 -0.4029 -0.3279 -0.3279 -0.2872 -0.2872 0.2194 0.2194 1.0492 1.0492 1.0978 1.0978 1.1893 1.1893 1.2087 1.2087 1.5279 1.5279 1.8045 1.8045 1.9230 1.9230 1.9673 1.9673 1.9828 1.9828 2.1654 2.1654 2.1661 2.1661 2.3048 2.3048 2.5348 2.5348 2.5410 2.5410 2.6345 2.6345 2.8344 2.8344 3.0000 3.0000 3.0510 3.0510 3.0610 3.0610 3.1065 3.1065 3.1182 3.1182 3.1585 3.1585 3.3317 3.3317 3.3542 3.3542 3.3636 3.3636 3.3836 3.3836 3.5391 3.5391 3.6313 3.6313 3.6973 3.6973 3.7102 3.7102 3.8714 3.8714 3.9314 3.9314 7.4212 7.4212 7.4857 7.4857 8.0919 8.0919 8.3311 8.3311 8.5605 8.5605 8.5686 8.5686 8.8285 8.8285 8.8940 8.8940 9.1252 9.1252 9.4726 9.4726 9.7836 9.7836 10.1125 10.1125 10.2036 10.2036 10.4084 10.4084 10.5125 10.5125 10.9688 10.9688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3519 ( 23436 PWs) bands (ev): -44.6394 -44.6394 -44.4993 -44.4993 -16.7596 -16.7596 -16.7016 -16.7016 -16.5832 -16.5832 -16.5540 -16.5540 -16.5452 -16.5452 -16.4281 -16.4281 -16.4095 -16.4095 -16.3553 -16.3553 -15.9591 -15.9591 -15.9501 -15.9501 -15.5111 -15.5111 -15.2720 -15.2720 -13.8718 -13.8718 -13.8543 -13.8543 -13.4652 -13.4652 -13.4422 -13.4422 -13.3600 -13.3600 -13.1913 -13.1913 -13.1297 -13.1297 -13.1141 -13.1141 -13.1072 -13.1072 -12.9893 -12.9893 -7.9128 -7.9128 -7.5764 -7.5764 -6.7467 -6.7467 -6.6439 -6.6439 -6.6308 -6.6308 -5.1448 -5.1448 -3.1209 -3.1209 -2.9703 -2.9703 -2.1604 -2.1604 -1.6612 -1.6612 -1.5603 -1.5603 -1.4380 -1.4380 -1.1689 -1.1689 -1.0852 -1.0852 -0.9626 -0.9626 -0.9044 -0.9044 -0.7034 -0.7034 -0.5119 -0.5119 -0.3994 -0.3994 -0.3087 -0.3087 -0.0940 -0.0940 0.1907 0.1907 0.8795 0.8795 0.9262 0.9262 1.1907 1.1907 1.3433 1.3433 1.5384 1.5384 1.9376 1.9376 1.9831 1.9831 1.9940 1.9940 2.0918 2.0918 2.2681 2.2681 2.2733 2.2733 2.3500 2.3500 2.5511 2.5511 2.6159 2.6159 2.6227 2.6227 2.7971 2.7971 2.9393 2.9393 2.9479 2.9479 2.9587 2.9587 3.0507 3.0507 3.1219 3.1219 3.1286 3.1286 3.2925 3.2925 3.3892 3.3892 3.3966 3.3966 3.4137 3.4137 3.5043 3.5043 3.6090 3.6090 3.6430 3.6430 3.6506 3.6506 3.7179 3.7179 3.8918 3.8918 7.5221 7.5221 7.6866 7.6866 8.0863 8.0863 8.2641 8.2641 8.4062 8.4062 8.4619 8.4619 8.8318 8.8318 9.0626 9.0626 9.3690 9.3690 9.5043 9.5043 9.7451 9.7451 9.9967 9.9967 10.1388 10.1388 10.3846 10.3846 10.4173 10.4173 11.1984 11.1984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7039 ( 23364 PWs) bands (ev): -44.6393 -44.6393 -44.4993 -44.4993 -16.7506 -16.7506 -16.6680 -16.6680 -16.5674 -16.5674 -16.5520 -16.5520 -16.4968 -16.4968 -16.4929 -16.4929 -16.4086 -16.4086 -16.3854 -16.3854 -15.9559 -15.9559 -15.9447 -15.9447 -15.4421 -15.4421 -15.3656 -15.3656 -13.8450 -13.8450 -13.8260 -13.8260 -13.5050 -13.5050 -13.4822 -13.4822 -13.3296 -13.3296 -13.1892 -13.1892 -13.1883 -13.1883 -13.1252 -13.1252 -13.1169 -13.1169 -12.9639 -12.9639 -7.8469 -7.8469 -7.6088 -7.6088 -6.6632 -6.6632 -6.6136 -6.6136 -6.6042 -6.6042 -5.2797 -5.2797 -3.0460 -3.0460 -2.9159 -2.9159 -2.2277 -2.2277 -1.6718 -1.6718 -1.6420 -1.6420 -1.4148 -1.4148 -1.2206 -1.2206 -1.0756 -1.0756 -1.0380 -1.0380 -0.8241 -0.8241 -0.7277 -0.7277 -0.5146 -0.5146 -0.3648 -0.3648 -0.2402 -0.2402 0.0243 0.0243 0.1367 0.1367 0.7720 0.7720 0.7808 0.7808 1.1899 1.1899 1.4627 1.4627 1.5311 1.5311 2.0435 2.0435 2.0465 2.0465 2.1259 2.1259 2.1746 2.1746 2.2643 2.2643 2.2687 2.2687 2.4587 2.4587 2.5851 2.5851 2.6712 2.6712 2.7437 2.7437 2.7536 2.7536 2.8159 2.8159 2.8965 2.8965 2.8980 2.8980 3.0450 3.0450 3.0473 3.0473 3.0533 3.0533 3.2519 3.2519 3.3780 3.3780 3.3878 3.3878 3.3912 3.3912 3.4970 3.4970 3.5443 3.5443 3.6194 3.6194 3.6528 3.6528 3.6567 3.6567 3.7912 3.7912 7.5912 7.5912 7.7492 7.7492 8.0836 8.0836 8.3175 8.3175 8.3203 8.3203 8.6462 8.6462 8.7289 8.7289 9.2288 9.2288 9.3456 9.3456 9.5697 9.5697 9.7663 9.7663 9.9923 9.9923 9.9948 9.9948 10.2994 10.2994 10.3668 10.3668 11.3248 11.3254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 23426 PWs) bands (ev): -44.6394 -44.6394 -44.4993 -44.4993 -16.7616 -16.7591 -16.7087 -16.6842 -16.6339 -16.5923 -16.5776 -16.5618 -16.5465 -16.5330 -16.4512 -16.4255 -16.4067 -16.4039 -16.3795 -16.3646 -15.9481 -15.9443 -15.9180 -15.9153 -15.4861 -15.4775 -15.3178 -15.3095 -13.8405 -13.8349 -13.8170 -13.8133 -13.5536 -13.5489 -13.4962 -13.4882 -13.2858 -13.2789 -13.1874 -13.1728 -13.1243 -13.1078 -13.1053 -13.0900 -13.0609 -13.0522 -13.0182 -13.0156 -7.9306 -7.9212 -7.7407 -7.7275 -6.9463 -6.9403 -6.6828 -6.6799 -6.1363 -6.1179 -5.3844 -5.3720 -3.0341 -2.9725 -2.8900 -2.8687 -2.3046 -2.1898 -1.9661 -1.8749 -1.5259 -1.4704 -1.3632 -1.2982 -1.2469 -1.1841 -1.1245 -1.0752 -1.0332 -0.9473 -0.9157 -0.8640 -0.7772 -0.7559 -0.5415 -0.5335 -0.3961 -0.3343 -0.2539 -0.1990 -0.0549 0.0110 0.2981 0.3626 0.6307 0.7208 0.8813 0.9546 1.2699 1.2883 1.3290 1.3325 1.6215 1.6315 1.7171 1.7235 1.7884 1.7927 2.0077 2.0129 2.0672 2.0733 2.2624 2.2684 2.3038 2.3069 2.4407 2.4494 2.5108 2.5169 2.5912 2.5926 2.6474 2.6582 2.8441 2.8486 2.8775 2.8843 2.9297 2.9383 3.0116 3.0211 3.1337 3.1348 3.1526 3.1546 3.2156 3.2171 3.2963 3.3046 3.3610 3.3643 3.4035 3.4060 3.4406 3.4443 3.4968 3.5057 3.5468 3.5506 3.6251 3.6335 3.7668 3.7731 3.8001 3.8190 3.9410 3.9428 7.3713 7.4249 7.6288 7.8013 7.8584 7.9308 8.1754 8.3104 8.4478 8.5292 8.5761 8.6286 8.7104 8.7417 8.8236 8.8725 9.1818 9.2740 9.4309 9.5207 9.7593 9.8589 10.1014 10.1382 10.1548 10.2781 10.3254 10.3989 10.5645 10.7168 10.9820 11.0581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.3519 ( 23426 PWs) bands (ev): -44.6394 -44.6394 -44.4993 -44.4993 -16.7599 -16.7445 -16.6887 -16.6733 -16.6128 -16.5886 -16.5799 -16.5629 -16.5335 -16.5196 -16.4522 -16.4309 -16.4054 -16.3978 -16.3823 -16.3665 -15.9560 -15.9522 -15.9422 -15.9398 -15.4632 -15.4565 -15.3434 -15.3369 -13.8360 -13.8322 -13.8125 -13.8091 -13.5584 -13.5509 -13.5129 -13.5055 -13.2871 -13.2763 -13.2087 -13.1960 -13.1347 -13.1227 -13.1092 -13.1021 -13.0732 -13.0631 -13.0111 -13.0053 -7.8643 -7.8615 -7.7031 -7.6978 -6.9265 -6.9178 -6.6817 -6.6769 -6.1304 -6.1135 -5.4478 -5.4373 -3.0474 -2.9778 -2.9167 -2.8802 -2.2484 -2.1717 -1.9349 -1.8275 -1.5305 -1.4741 -1.4209 -1.3571 -1.2789 -1.1570 -1.1073 -1.0727 -0.9998 -0.9309 -0.8741 -0.8301 -0.7412 -0.6517 -0.5577 -0.5208 -0.4262 -0.3547 -0.2564 -0.2220 -0.0500 0.0057 0.1577 0.2188 0.6394 0.6931 0.8621 0.9082 1.2770 1.2926 1.3688 1.3816 1.6400 1.6442 1.8388 1.8428 1.8776 1.8836 2.0616 2.0787 2.1276 2.1313 2.2752 2.2793 2.3535 2.3596 2.4207 2.4219 2.5824 2.5917 2.6043 2.6126 2.6688 2.6774 2.8002 2.8055 2.8472 2.8492 2.8924 2.8974 2.9598 2.9641 3.0441 3.0522 3.1002 3.1042 3.1758 3.1786 3.2571 3.2609 3.2838 3.2892 3.3537 3.3604 3.4328 3.4358 3.4805 3.4825 3.5546 3.5559 3.5891 3.5953 3.7078 3.7150 3.8394 3.8503 3.9319 3.9389 7.4711 7.5724 7.7061 7.8760 7.9345 8.0113 8.0881 8.1926 8.4453 8.5344 8.6232 8.6441 8.7409 8.8510 8.9095 9.0671 9.2265 9.2791 9.4350 9.4682 9.7981 9.8569 9.9849 10.0457 10.1150 10.2149 10.2980 10.3725 10.5377 10.6248 10.9429 11.0122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.7039 ( 23440 PWs) bands (ev): -44.6394 -44.6394 -44.4993 -44.4993 -16.7583 -16.7331 -16.6855 -16.6281 -16.6131 -16.5862 -16.5733 -16.5653 -16.5043 -16.4936 -16.4596 -16.4479 -16.4018 -16.3955 -16.3837 -16.3750 -15.9711 -15.9660 -15.9609 -15.9603 -15.4224 -15.4183 -15.3863 -15.3823 -13.8310 -13.8283 -13.8072 -13.8044 -13.5652 -13.5545 -13.5321 -13.5247 -13.2733 -13.2644 -13.2210 -13.2102 -13.1593 -13.1575 -13.1156 -13.1142 -13.0910 -13.0810 -12.9963 -12.9907 -7.7963 -7.7848 -7.6796 -7.6685 -6.8997 -6.8861 -6.6885 -6.6812 -6.1225 -6.1064 -5.5179 -5.5087 -3.0628 -2.9965 -2.9384 -2.8861 -2.1772 -2.1315 -1.8756 -1.7688 -1.5744 -1.4895 -1.4479 -1.4023 -1.2643 -1.1565 -1.1161 -1.0976 -0.9622 -0.9357 -0.8699 -0.8034 -0.7205 -0.6453 -0.5810 -0.5012 -0.3759 -0.3152 -0.2682 -0.2264 -0.0314 0.0020 0.0274 0.1021 0.6237 0.6696 0.8671 0.9021 1.2678 1.2975 1.4355 1.4390 1.6093 1.6190 1.9827 1.9858 2.0125 2.0179 2.1104 2.1312 2.1727 2.1843 2.2213 2.2260 2.3762 2.3894 2.5043 2.5074 2.6028 2.6081 2.6304 2.6319 2.6532 2.6648 2.7329 2.7411 2.8000 2.8101 2.8387 2.8468 2.8872 2.8915 3.0198 3.0348 3.0680 3.0744 3.1016 3.1109 3.2012 3.2068 3.2214 3.2336 3.3234 3.3273 3.4163 3.4171 3.4841 3.5028 3.5079 3.5115 3.5722 3.5815 3.6619 3.6669 3.8217 3.8251 3.9784 3.9854 7.5433 7.5857 7.7245 7.9232 8.0154 8.0813 8.1340 8.1917 8.4573 8.6268 8.6967 8.7321 8.8387 8.9210 9.0030 9.1036 9.3317 9.3764 9.4855 9.5272 9.6762 9.7915 9.8378 9.8539 10.0300 10.0695 10.3076 10.3612 10.4962 10.5605 10.8991 10.9647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 23428 PWs) bands (ev): -44.6394 -44.6394 -44.4993 -44.4993 -16.7688 -16.7622 -16.7040 -16.6980 -16.6271 -16.5900 -16.5748 -16.5653 -16.5133 -16.5044 -16.4518 -16.4340 -16.4002 -16.3895 -16.3697 -16.3623 -16.0449 -16.0416 -15.9023 -15.9003 -15.4194 -15.4125 -15.3328 -15.3286 -13.9016 -13.8968 -13.7829 -13.7773 -13.5886 -13.5803 -13.4080 -13.3959 -13.2838 -13.2720 -13.2193 -13.2078 -13.1632 -13.1526 -13.0657 -13.0643 -13.0446 -13.0413 -13.0215 -13.0189 -7.9296 -7.9226 -7.8472 -7.8386 -6.9893 -6.9837 -6.4864 -6.4835 -5.9827 -5.9639 -5.5660 -5.5606 -3.1240 -3.1199 -2.9692 -2.9112 -2.1270 -2.0382 -1.7611 -1.6427 -1.5330 -1.4745 -1.4519 -1.3703 -1.3357 -1.1988 -1.1778 -1.1333 -1.1020 -1.0216 -0.9275 -0.8397 -0.7530 -0.7373 -0.5782 -0.5477 -0.4308 -0.3374 -0.3113 -0.2538 -0.0259 0.0962 0.1679 0.2535 0.4586 0.5606 1.0509 1.0888 1.3894 1.4232 1.4314 1.4578 1.6134 1.6172 1.7637 1.7796 1.8363 1.8392 1.9863 1.9893 2.1206 2.1301 2.1728 2.1819 2.2650 2.2671 2.3793 2.3841 2.5683 2.5755 2.6546 2.6584 2.6632 2.6692 2.7736 2.7773 2.9121 2.9138 2.9316 2.9373 3.0455 3.0502 3.1471 3.1509 3.1856 3.1887 3.2875 3.2956 3.3177 3.3273 3.3449 3.3475 3.3708 3.3758 3.4504 3.4592 3.4921 3.4965 3.5252 3.5333 3.6506 3.6547 3.7176 3.7388 3.7515 3.7795 3.8519 3.8671 7.4291 7.4847 7.5748 7.6979 7.8616 8.0096 8.1639 8.2661 8.3327 8.4169 8.5160 8.5918 8.6472 8.6952 8.9184 8.9587 9.1334 9.2536 9.3207 9.3871 9.9305 10.0257 10.1581 10.1820 10.2337 10.3072 10.3788 10.4635 10.5292 10.7004 10.9687 11.0473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3519 ( 23451 PWs) bands (ev): -44.6394 -44.6394 -44.4993 -44.4993 -16.7658 -16.7484 -16.6989 -16.6691 -16.6299 -16.5787 -16.5736 -16.5647 -16.5132 -16.4868 -16.4532 -16.4280 -16.4014 -16.3880 -16.3728 -16.3647 -16.0344 -16.0297 -15.9195 -15.9168 -15.4205 -15.4152 -15.3604 -15.3568 -13.8921 -13.8885 -13.7761 -13.7727 -13.5902 -13.5828 -13.4446 -13.4341 -13.2741 -13.2631 -13.2260 -13.2138 -13.1637 -13.1536 -13.0837 -13.0753 -13.0580 -13.0527 -13.0266 -13.0221 -7.8613 -7.8558 -7.7867 -7.7800 -6.9971 -6.9887 -6.4560 -6.4505 -6.0282 -6.0102 -5.6363 -5.6320 -3.1315 -3.0975 -2.9414 -2.8664 -2.0979 -2.0082 -1.8150 -1.6872 -1.5586 -1.5318 -1.4667 -1.3784 -1.3145 -1.2592 -1.1522 -1.1033 -1.0233 -0.9967 -0.9256 -0.7865 -0.6964 -0.6477 -0.6020 -0.5105 -0.4386 -0.4290 -0.2455 -0.1831 -0.0490 0.0562 0.1743 0.2293 0.5192 0.6080 0.9050 0.9280 1.3667 1.3949 1.4473 1.4646 1.6672 1.6714 1.8468 1.8532 1.9788 1.9841 2.0102 2.0180 2.1007 2.1149 2.1910 2.1948 2.3185 2.3210 2.3807 2.3864 2.5255 2.5350 2.6384 2.6431 2.7063 2.7082 2.7700 2.7768 2.8219 2.8264 2.9241 2.9283 3.0080 3.0132 3.0461 3.0504 3.1376 3.1440 3.2045 3.2126 3.2465 3.2531 3.2775 3.2806 3.3179 3.3232 3.3814 3.3845 3.4505 3.4530 3.5056 3.5083 3.6855 3.6886 3.7245 3.7317 3.8761 3.8849 3.9251 3.9332 7.5352 7.6125 7.7752 7.8555 7.9474 8.0097 8.1719 8.2651 8.3592 8.4307 8.4755 8.5870 8.7493 8.7973 8.9173 8.9921 9.1494 9.2305 9.3904 9.4331 9.9011 10.0370 10.0558 10.1082 10.1655 10.1936 10.3157 10.3878 10.5879 10.6407 10.8899 10.9942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.7039 ( 23428 PWs) bands (ev): -44.6394 -44.6394 -44.4993 -44.4993 -16.7617 -16.7396 -16.6777 -16.6614 -16.6199 -16.5768 -16.5666 -16.5631 -16.5098 -16.4657 -16.4499 -16.4250 -16.4093 -16.3804 -16.3774 -16.3702 -16.0225 -16.0173 -15.9398 -15.9361 -15.4134 -15.4100 -15.3958 -15.3935 -13.8847 -13.8827 -13.7656 -13.7629 -13.5848 -13.5780 -13.4889 -13.4822 -13.2569 -13.2478 -13.2260 -13.2158 -13.1763 -13.1642 -13.0989 -13.0885 -13.0818 -13.0736 -13.0235 -13.0171 -7.7864 -7.7768 -7.7292 -7.7220 -7.0010 -6.9887 -6.4360 -6.4272 -6.0776 -6.0597 -5.7055 -5.7022 -3.1378 -3.0870 -2.8990 -2.8087 -2.0737 -1.9874 -1.8168 -1.7322 -1.5705 -1.5476 -1.4934 -1.3975 -1.3300 -1.3086 -1.1723 -1.1280 -0.9996 -0.9524 -0.8894 -0.7954 -0.6251 -0.6040 -0.5595 -0.4612 -0.4265 -0.3464 -0.2705 -0.1766 -0.0607 -0.0346 0.2124 0.2833 0.5643 0.6421 0.7999 0.8445 1.2969 1.3187 1.4841 1.5054 1.6867 1.6901 1.9088 1.9162 2.0323 2.0632 2.1088 2.1122 2.1479 2.1571 2.2955 2.3045 2.3294 2.3382 2.3585 2.3758 2.5005 2.5101 2.6072 2.6155 2.6849 2.6988 2.7421 2.7467 2.7714 2.7772 2.8929 2.9009 2.9092 2.9131 2.9359 2.9423 3.0642 3.0768 3.1155 3.1204 3.1404 3.1595 3.2378 3.2438 3.2776 3.2874 3.3608 3.3661 3.4255 3.4287 3.5047 3.5056 3.6912 3.6980 3.7929 3.7989 3.9597 3.9628 3.9671 3.9728 7.5951 7.7436 7.7992 7.9324 8.0333 8.0531 8.2202 8.2850 8.4544 8.5030 8.5790 8.7148 8.8201 8.9516 9.0233 9.0628 9.1790 9.2314 9.3761 9.4319 9.8135 9.8618 9.9213 9.9920 10.0839 10.0978 10.2367 10.3271 10.5241 10.5697 10.8886 10.9528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.3502 ev ! total energy = -911.87569927 Ry Harris-Foulkes estimate = -911.87569927 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -404.60471722 Ry hartree contribution = 287.58717272 Ry xc contribution = -244.32536109 Ry ewald contribution = -550.53279367 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file NaI3O8.save init_run : 9.44s CPU 6.07s WALL ( 1 calls) electrons : 369.72s CPU 264.45s WALL ( 1 calls) Called by init_run: wfcinit : 7.31s CPU 4.76s WALL ( 1 calls) potinit : 0.36s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 285.44s CPU 219.15s WALL ( 15 calls) sum_band : 74.60s CPU 39.61s WALL ( 15 calls) v_of_rho : 0.45s CPU 0.23s WALL ( 16 calls) v_h : 0.04s CPU 0.02s WALL ( 16 calls) v_xc : 0.41s CPU 0.21s WALL ( 16 calls) newd : 8.81s CPU 5.26s WALL ( 16 calls) mix_rho : 0.50s CPU 0.27s WALL ( 15 calls) Called by c_bands: init_us_2 : 1.73s CPU 0.91s WALL ( 279 calls) cegterg : 268.01s CPU 209.94s WALL ( 135 calls) Called by sum_band: sum_band:bec : 4.67s CPU 2.38s WALL ( 135 calls) addusdens : 4.93s CPU 3.51s WALL ( 15 calls) Called by *egterg: h_psi : 175.03s CPU 117.61s WALL ( 589 calls) s_psi : 15.50s CPU 15.42s WALL ( 589 calls) g_psi : 0.46s CPU 0.48s WALL ( 445 calls) cdiaghg : 37.32s CPU 37.93s WALL ( 580 calls) cegterg:over : 14.27s CPU 14.25s WALL ( 445 calls) cegterg:upda : 13.26s CPU 13.43s WALL ( 445 calls) cegterg:last : 4.73s CPU 4.78s WALL ( 135 calls) cdiaghg:chol : 2.44s CPU 2.51s WALL ( 580 calls) cdiaghg:inve : 1.86s CPU 1.87s WALL ( 580 calls) cdiaghg:para : 3.49s CPU 3.52s WALL ( 1160 calls) Called by h_psi: h_psi:vloc : 143.94s CPU 87.20s WALL ( 589 calls) h_psi:vnl : 29.70s CPU 29.30s WALL ( 589 calls) add_vuspsi : 14.44s CPU 14.46s WALL ( 589 calls) General routines calbec : 31.08s CPU 22.99s WALL ( 724 calls) fft : 1.30s CPU 0.68s WALL ( 480 calls) ffts : 0.25s CPU 0.14s WALL ( 124 calls) fftw : 178.75s CPU 103.54s WALL ( 323880 calls) interpolate : 0.47s CPU 0.27s WALL ( 124 calls) Parallel routines fft_scatter : 60.27s CPU 40.96s WALL ( 324484 calls) PWSCF : 6m26.42s CPU 4m44.31s WALL This run was terminated on: 1:24: 6 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=