Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41:10 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 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 58 48 13 1758 1314 203 Max 59 49 14 1763 1336 207 Sum 2095 1735 499 63375 47591 7391 bravais-lattice index = 14 lattice parameter (alat) = 9.6877 a.u. unit-cell volume = 642.9105 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 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)= 9.687726 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 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 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 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Na 9.00 22.98980 Na( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 63375 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 47591 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 346, 48) NL pseudopotentials 0.27 Mb ( 173, 104) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1763) G-vector shells 0.00 Mb ( 468) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.01 Mb ( 346, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.15 Mb ( 104, 2, 48) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 39.99370, renormalised to 40.00000 Starting wfc are 50 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 11.9 secs total energy = -260.06680529 Ry Harris-Foulkes estimate = -261.52247507 Ry estimated scf accuracy < 1.87605797 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-03, avg # of iterations = 4.0 total cpu time spent up to now is 20.7 secs total energy = -260.13317422 Ry Harris-Foulkes estimate = -262.22390791 Ry estimated scf accuracy < 5.15727505 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-03, avg # of iterations = 4.0 total cpu time spent up to now is 27.7 secs total energy = -261.02817591 Ry Harris-Foulkes estimate = -261.03772093 Ry estimated scf accuracy < 0.02002052 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-05, avg # of iterations = 4.6 total cpu time spent up to now is 37.3 secs total energy = -261.08038283 Ry Harris-Foulkes estimate = -261.08467939 Ry estimated scf accuracy < 0.01234277 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-05, avg # of iterations = 1.0 total cpu time spent up to now is 42.2 secs total energy = -261.08012926 Ry Harris-Foulkes estimate = -261.08105441 Ry estimated scf accuracy < 0.00241952 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-06, avg # of iterations = 4.4 total cpu time spent up to now is 50.4 secs total energy = -261.08142518 Ry Harris-Foulkes estimate = -261.08145010 Ry estimated scf accuracy < 0.00014679 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-07, avg # of iterations = 2.5 total cpu time spent up to now is 56.1 secs total energy = -261.08140794 Ry Harris-Foulkes estimate = -261.08143574 Ry estimated scf accuracy < 0.00009030 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-07, avg # of iterations = 2.2 total cpu time spent up to now is 61.7 secs total energy = -261.08140834 Ry Harris-Foulkes estimate = -261.08141691 Ry estimated scf accuracy < 0.00002561 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-08, avg # of iterations = 3.1 total cpu time spent up to now is 68.0 secs total energy = -261.08141293 Ry Harris-Foulkes estimate = -261.08141369 Ry estimated scf accuracy < 0.00000218 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-09, avg # of iterations = 4.0 total cpu time spent up to now is 75.4 secs total energy = -261.08141404 Ry Harris-Foulkes estimate = -261.08141409 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-10, avg # of iterations = 3.3 total cpu time spent up to now is 82.2 secs total energy = -261.08141407 Ry Harris-Foulkes estimate = -261.08141408 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-11, avg # of iterations = 2.8 total cpu time spent up to now is 88.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5961 PWs) bands (ev): -48.8895 -48.8895 -22.6281 -22.6281 -20.9099 -20.9099 -20.7309 -20.7309 -20.7309 -20.7309 -17.1129 -17.1129 -17.0913 -17.0913 -17.0913 -17.0913 -10.7197 -10.7197 -5.6695 -5.6695 -5.6178 -5.6178 -5.6178 -5.6178 -1.3470 -1.3470 -1.3470 -1.3470 -0.3531 -0.3531 -0.3189 -0.3189 -0.3189 -0.3189 1.3045 1.3045 1.3242 1.3242 1.3242 1.3242 3.6902 3.6902 6.0557 6.0557 6.2064 6.2064 6.2733 6.2733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 5967 PWs) bands (ev): -48.8895 -48.8895 -22.6153 -22.6153 -20.9098 -20.9098 -20.7309 -20.7309 -20.7305 -20.7305 -17.1745 -17.1745 -17.1071 -17.1071 -17.0942 -17.0942 -10.5178 -10.5178 -5.7271 -5.7271 -5.5896 -5.5896 -5.5596 -5.5594 -1.3232 -1.3231 -1.3231 -1.3216 -0.7831 -0.7831 -0.3812 -0.3812 -0.3594 -0.3593 1.1066 1.1066 1.1185 1.1211 1.3199 1.3199 4.0681 4.0681 6.2403 6.2403 6.4226 6.4226 6.4682 6.4699 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 5978 PWs) bands (ev): -48.8895 -48.8895 -22.5893 -22.5893 -20.9094 -20.9094 -20.7310 -20.7310 -20.7298 -20.7298 -17.3163 -17.3163 -17.1141 -17.1141 -17.1002 -17.1002 -10.0838 -10.0838 -5.9342 -5.9342 -5.4712 -5.4712 -5.4377 -5.4376 -1.5170 -1.5170 -1.2377 -1.2377 -1.2362 -1.2338 -0.5193 -0.5193 -0.4990 -0.4983 0.7462 0.7462 0.7575 0.7599 1.3231 1.3231 4.5855 4.5855 6.5701 6.5701 6.7926 6.7926 6.8335 6.8350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 5936 PWs) bands (ev): -48.8895 -48.8895 -22.5761 -22.5761 -20.9091 -20.9091 -20.7309 -20.7309 -20.7293 -20.7293 -17.3849 -17.3849 -17.1172 -17.1172 -17.1031 -17.1031 -9.8445 -9.8445 -6.0644 -6.0644 -5.4079 -5.4079 -5.3738 -5.3738 -1.8329 -1.8329 -1.1498 -1.1498 -1.1459 -1.1459 -0.6507 -0.6507 -0.6315 -0.6315 0.5933 0.5933 0.6059 0.6059 1.3249 1.3249 4.7606 4.7606 6.7652 6.7652 6.9657 6.9657 7.0075 7.0075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 5967 PWs) bands (ev): -48.8895 -48.8895 -22.6153 -22.6153 -20.9098 -20.9098 -20.7309 -20.7309 -20.7305 -20.7305 -17.1745 -17.1745 -17.1071 -17.1071 -17.0943 -17.0943 -10.5178 -10.5178 -5.7271 -5.7271 -5.5896 -5.5896 -5.5596 -5.5594 -1.3232 -1.3231 -1.3231 -1.3216 -0.7831 -0.7831 -0.3812 -0.3812 -0.3594 -0.3593 1.1066 1.1066 1.1185 1.1211 1.3198 1.3198 4.0681 4.0681 6.2401 6.2402 6.4225 6.4226 6.4682 6.4699 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 5966 PWs) bands (ev): -48.8895 -48.8895 -22.6109 -22.6109 -20.9098 -20.9098 -20.7311 -20.7311 -20.7305 -20.7305 -17.1944 -17.1944 -17.1103 -17.1103 -17.0971 -17.0971 -10.4475 -10.4475 -5.8194 -5.8194 -5.5408 -5.5408 -5.5075 -5.5075 -1.4135 -1.4135 -1.2205 -1.2205 -0.7499 -0.7499 -0.4937 -0.4937 -0.4735 -0.4735 1.1271 1.1271 1.1473 1.1473 1.1554 1.1554 4.2202 4.2202 6.2246 6.2246 6.5251 6.5251 6.5533 6.5533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 5965 PWs) bands (ev): -48.8895 -48.8895 -22.5888 -22.5888 -20.9099 -20.9097 -20.7313 -20.7312 -20.7305 -20.7303 -17.3129 -17.3056 -17.1211 -17.1132 -17.1033 -17.1031 -10.0786 -10.0781 -6.0454 -6.0265 -5.4328 -5.4119 -5.3872 -5.3866 -1.4483 -1.4480 -1.3257 -1.3249 -1.0926 -1.0922 -0.6584 -0.6580 -0.5108 -0.5100 0.7827 0.7832 0.8443 0.8476 1.1582 1.1583 4.7442 4.7460 6.4001 6.4066 6.8338 6.8417 6.8828 6.8828 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 5952 PWs) bands (ev): -48.8895 -48.8895 -22.5709 -22.5709 -20.9099 -20.9095 -20.7314 -20.7313 -20.7303 -20.7298 -17.4035 -17.3939 -17.1281 -17.1160 -17.1087 -17.1072 -9.7482 -9.7475 -6.2435 -6.2147 -5.3516 -5.3322 -5.3010 -5.2882 -1.7875 -1.7871 -1.2922 -1.2902 -1.1437 -1.1412 -0.6330 -0.6315 -0.5833 -0.5818 0.4708 0.4735 0.5724 0.5740 1.1715 1.1720 5.0527 5.0551 6.6778 6.7035 6.9965 7.0262 7.0919 7.0959 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 5959 PWs) bands (ev): -48.8895 -48.8895 -22.5755 -22.5755 -20.9099 -20.9094 -20.7315 -20.7313 -20.7300 -20.7297 -17.3824 -17.3718 -17.1281 -17.1141 -17.1076 -17.1052 -9.8353 -9.8345 -6.1739 -6.1431 -5.3974 -5.3877 -5.3216 -5.2971 -1.7182 -1.7177 -1.3143 -1.3119 -1.0813 -1.0770 -0.7589 -0.7539 -0.4127 -0.4120 0.4548 0.4561 0.6563 0.6600 1.1854 1.1864 4.9728 4.9756 6.6428 6.6668 6.9494 6.9779 7.0114 7.0172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 5957 PWs) bands (ev): -48.8895 -48.8895 -22.5979 -22.5979 -20.9097 -20.9095 -20.7312 -20.7311 -20.7301 -20.7300 -17.2705 -17.2609 -17.1200 -17.1083 -17.1006 -17.0990 -10.2321 -10.2316 -5.9142 -5.8891 -5.5189 -5.5109 -5.4451 -5.4264 -1.3691 -1.3674 -1.2783 -1.2769 -1.1224 -1.1213 -0.6120 -0.6109 -0.3314 -0.3314 0.7879 0.7885 0.9692 0.9733 1.2273 1.2286 4.5192 4.5214 6.3877 6.3931 6.6788 6.6797 6.7423 6.7429 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 5978 PWs) bands (ev): -48.8895 -48.8895 -22.5893 -22.5893 -20.9094 -20.9094 -20.7310 -20.7310 -20.7298 -20.7298 -17.3163 -17.3163 -17.1142 -17.1142 -17.1002 -17.1002 -10.0838 -10.0838 -5.9342 -5.9342 -5.4712 -5.4712 -5.4377 -5.4376 -1.5170 -1.5170 -1.2377 -1.2377 -1.2362 -1.2338 -0.5193 -0.5193 -0.4990 -0.4983 0.7462 0.7462 0.7575 0.7599 1.3231 1.3231 4.5855 4.5855 6.5701 6.5702 6.7925 6.7926 6.8335 6.8350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 5965 PWs) bands (ev): -48.8895 -48.8895 -22.5888 -22.5888 -20.9099 -20.9097 -20.7313 -20.7312 -20.7305 -20.7303 -17.3129 -17.3056 -17.1211 -17.1132 -17.1033 -17.1031 -10.0786 -10.0781 -6.0453 -6.0265 -5.4328 -5.4119 -5.3872 -5.3866 -1.4483 -1.4480 -1.3257 -1.3249 -1.0926 -1.0922 -0.6584 -0.6580 -0.5108 -0.5100 0.7827 0.7832 0.8443 0.8475 1.1582 1.1583 4.7442 4.7460 6.4001 6.4066 6.8338 6.8417 6.8828 6.8828 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 5942 PWs) bands (ev): -48.8895 -48.8895 -22.5744 -22.5744 -20.9105 -20.9105 -20.7316 -20.7316 -20.7315 -20.7315 -17.3706 -17.3706 -17.1227 -17.1227 -17.1087 -17.1087 -9.8277 -9.8277 -6.2824 -6.2824 -5.2986 -5.2986 -5.2609 -5.2609 -1.5611 -1.5611 -1.3706 -1.3706 -0.8892 -0.8892 -0.8776 -0.8776 -0.8616 -0.8616 0.6853 0.6853 0.9215 0.9215 0.9309 0.9309 5.1468 5.1468 6.3183 6.3183 7.0815 7.0815 7.1218 7.1218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 5940 PWs) bands (ev): -48.8895 -48.8895 -22.5604 -22.5604 -20.9111 -20.9106 -20.7327 -20.7323 -20.7314 -20.7313 -17.4376 -17.4291 -17.1328 -17.1222 -17.1139 -17.1128 -9.5488 -9.5485 -6.4988 -6.4774 -5.2282 -5.2106 -5.1791 -5.1720 -1.6893 -1.6885 -1.5142 -1.5132 -1.1207 -1.1175 -0.8761 -0.8743 -0.6225 -0.6203 0.4619 0.4645 0.6560 0.6587 0.9298 0.9310 5.4935 5.4940 6.4235 6.4403 7.2012 7.2178 7.2808 7.2833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 5960 PWs) bands (ev): -48.8895 -48.8895 -22.5610 -22.5610 -20.9108 -20.9101 -20.7326 -20.7321 -20.7307 -20.7304 -17.4407 -17.4279 -17.1373 -17.1187 -17.1155 -17.1113 -9.5501 -9.5495 -6.4640 -6.4305 -5.2749 -5.2628 -5.2033 -5.1767 -1.8064 -1.8056 -1.2873 -1.2856 -1.2749 -1.2722 -0.7806 -0.7745 -0.4183 -0.4171 0.3087 0.3112 0.4751 0.4797 1.0058 1.0077 5.4430 5.4436 6.6417 6.6830 7.0553 7.0968 7.2362 7.2403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 5959 PWs) bands (ev): -48.8895 -48.8895 -22.5755 -22.5755 -20.9099 -20.9094 -20.7315 -20.7313 -20.7300 -20.7297 -17.3823 -17.3718 -17.1281 -17.1141 -17.1076 -17.1052 -9.8353 -9.8345 -6.1739 -6.1431 -5.3974 -5.3877 -5.3216 -5.2971 -1.7182 -1.7177 -1.3143 -1.3119 -1.0813 -1.0771 -0.7589 -0.7539 -0.4127 -0.4120 0.4548 0.4561 0.6563 0.6600 1.1854 1.1863 4.9728 4.9756 6.6428 6.6668 6.9494 6.9779 7.0114 7.0172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 5936 PWs) bands (ev): -48.8895 -48.8895 -22.5761 -22.5761 -20.9091 -20.9091 -20.7309 -20.7309 -20.7293 -20.7293 -17.3848 -17.3848 -17.1172 -17.1172 -17.1032 -17.1032 -9.8445 -9.8445 -6.0644 -6.0644 -5.4079 -5.4079 -5.3738 -5.3738 -1.8329 -1.8329 -1.1498 -1.1498 -1.1459 -1.1459 -0.6507 -0.6507 -0.6315 -0.6315 0.5933 0.5933 0.6059 0.6059 1.3249 1.3249 4.7605 4.7605 6.7652 6.7652 6.9657 6.9657 7.0075 7.0075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 5952 PWs) bands (ev): -48.8895 -48.8895 -22.5709 -22.5709 -20.9099 -20.9095 -20.7314 -20.7313 -20.7303 -20.7298 -17.4035 -17.3939 -17.1281 -17.1160 -17.1087 -17.1072 -9.7482 -9.7475 -6.2435 -6.2147 -5.3516 -5.3322 -5.3010 -5.2882 -1.7875 -1.7871 -1.2921 -1.2902 -1.1437 -1.1412 -0.6330 -0.6315 -0.5833 -0.5818 0.4708 0.4735 0.5724 0.5740 1.1715 1.1720 5.0527 5.0550 6.6778 6.7036 6.9965 7.0262 7.0919 7.0959 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 5940 PWs) bands (ev): -48.8895 -48.8895 -22.5604 -22.5604 -20.9111 -20.9106 -20.7327 -20.7323 -20.7314 -20.7313 -17.4376 -17.4291 -17.1328 -17.1222 -17.1139 -17.1128 -9.5488 -9.5485 -6.4988 -6.4774 -5.2282 -5.2106 -5.1791 -5.1720 -1.6893 -1.6885 -1.5142 -1.5132 -1.1207 -1.1175 -0.8761 -0.8743 -0.6225 -0.6203 0.4619 0.4645 0.6560 0.6587 0.9298 0.9310 5.4935 5.4940 6.4235 6.4403 7.2012 7.2179 7.2808 7.2833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 5962 PWs) bands (ev): -48.8895 -48.8895 -22.5551 -22.5551 -20.9115 -20.9115 -20.7332 -20.7332 -20.7319 -20.7319 -17.4534 -17.4534 -17.1286 -17.1286 -17.1145 -17.1145 -9.4457 -9.4457 -6.5996 -6.5996 -5.1603 -5.1603 -5.1205 -5.1205 -1.6356 -1.6356 -1.6189 -1.6189 -1.1050 -1.1050 -1.0901 -1.0901 -0.6261 -0.6261 0.3663 0.3663 0.8514 0.8514 0.8586 0.8586 5.6461 5.6461 6.2812 6.2812 7.3421 7.3421 7.3823 7.3823 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 5965 PWs) bands (ev): -48.8895 -48.8895 -22.5888 -22.5888 -20.9099 -20.9097 -20.7313 -20.7312 -20.7305 -20.7303 -17.3129 -17.3056 -17.1211 -17.1132 -17.1033 -17.1031 -10.0786 -10.0781 -6.0453 -6.0265 -5.4328 -5.4119 -5.3872 -5.3866 -1.4483 -1.4480 -1.3257 -1.3249 -1.0926 -1.0922 -0.6584 -0.6580 -0.5108 -0.5100 0.7827 0.7832 0.8443 0.8476 1.1582 1.1583 4.7442 4.7460 6.4001 6.4066 6.8338 6.8417 6.8828 6.8828 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 5957 PWs) bands (ev): -48.8895 -48.8895 -22.5979 -22.5979 -20.9097 -20.9095 -20.7312 -20.7311 -20.7301 -20.7300 -17.2705 -17.2609 -17.1200 -17.1083 -17.1006 -17.0990 -10.2321 -10.2316 -5.9142 -5.8891 -5.5190 -5.5109 -5.4451 -5.4264 -1.3691 -1.3674 -1.2783 -1.2769 -1.1224 -1.1213 -0.6120 -0.6109 -0.3314 -0.3314 0.7880 0.7885 0.9692 0.9733 1.2273 1.2286 4.5192 4.5214 6.3877 6.3931 6.6788 6.6797 6.7422 6.7429 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 5958 PWs) bands (ev): -48.8895 -48.8895 -22.5703 -22.5703 -20.9105 -20.9100 -20.7322 -20.7316 -20.7308 -20.7304 -17.3989 -17.3878 -17.1313 -17.1167 -17.1125 -17.1079 -9.7410 -9.7403 -6.3121 -6.2835 -5.3364 -5.2999 -5.2686 -5.2358 -1.6666 -1.6658 -1.4293 -1.4250 -0.9976 -0.9918 -0.8700 -0.8618 -0.5188 -0.5157 0.4828 0.4866 0.7317 0.7384 0.9745 0.9786 5.2209 5.2227 6.5098 6.5300 7.0424 7.0653 7.1158 7.1221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 5948 PWs) bands (ev): -48.8895 -48.8895 -22.5610 -22.5610 -20.9108 -20.9100 -20.7328 -20.7318 -20.7309 -20.7303 -17.4407 -17.4280 -17.1360 -17.1187 -17.1167 -17.1113 -9.5501 -9.5495 -6.4652 -6.4310 -5.2854 -5.2452 -5.2062 -5.1777 -1.8055 -1.8047 -1.3511 -1.3384 -1.2081 -1.2004 -0.8027 -0.7996 -0.4374 -0.4331 0.3390 0.3463 0.5396 0.5470 0.9308 0.9341 5.4539 5.4547 6.6406 6.6856 7.0434 7.0872 7.2376 7.2424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 5952 PWs) bands (ev): -48.8895 -48.8895 -22.5709 -22.5709 -20.9099 -20.9095 -20.7314 -20.7313 -20.7303 -20.7298 -17.4035 -17.3939 -17.1281 -17.1160 -17.1087 -17.1072 -9.7482 -9.7475 -6.2435 -6.2147 -5.3516 -5.3322 -5.3010 -5.2882 -1.7875 -1.7871 -1.2922 -1.2902 -1.1437 -1.1412 -0.6330 -0.6315 -0.5833 -0.5818 0.4708 0.4735 0.5724 0.5740 1.1715 1.1720 5.0527 5.0550 6.6778 6.7036 6.9965 7.0262 7.0919 7.0959 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 5959 PWs) bands (ev): -48.8895 -48.8895 -22.5755 -22.5755 -20.9099 -20.9094 -20.7315 -20.7313 -20.7300 -20.7297 -17.3823 -17.3717 -17.1281 -17.1141 -17.1076 -17.1052 -9.8353 -9.8345 -6.1739 -6.1431 -5.3974 -5.3877 -5.3216 -5.2971 -1.7182 -1.7177 -1.3143 -1.3118 -1.0813 -1.0771 -0.7589 -0.7538 -0.4127 -0.4120 0.4548 0.4561 0.6563 0.6599 1.1854 1.1863 4.9728 4.9756 6.6428 6.6668 6.9494 6.9779 7.0114 7.0172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 5958 PWs) bands (ev): -48.8895 -48.8895 -22.5703 -22.5703 -20.9105 -20.9100 -20.7322 -20.7316 -20.7308 -20.7304 -17.3989 -17.3878 -17.1313 -17.1168 -17.1125 -17.1079 -9.7410 -9.7403 -6.3121 -6.2835 -5.3364 -5.2999 -5.2686 -5.2358 -1.6666 -1.6658 -1.4293 -1.4250 -0.9976 -0.9918 -0.8700 -0.8618 -0.5188 -0.5157 0.4828 0.4866 0.7317 0.7384 0.9745 0.9785 5.2209 5.2227 6.5098 6.5300 7.0424 7.0654 7.1158 7.1221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 5940 PWs) bands (ev): -48.8895 -48.8895 -22.5604 -22.5604 -20.9111 -20.9106 -20.7327 -20.7323 -20.7314 -20.7313 -17.4376 -17.4291 -17.1328 -17.1222 -17.1139 -17.1128 -9.5488 -9.5485 -6.4988 -6.4774 -5.2282 -5.2106 -5.1791 -5.1720 -1.6893 -1.6885 -1.5142 -1.5132 -1.1206 -1.1175 -0.8761 -0.8744 -0.6225 -0.6203 0.4619 0.4645 0.6561 0.6587 0.9297 0.9309 5.4935 5.4940 6.4235 6.4403 7.2012 7.2179 7.2808 7.2833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 5948 PWs) bands (ev): -48.8895 -48.8895 -22.5557 -22.5557 -20.9114 -20.9106 -20.7335 -20.7323 -20.7314 -20.7310 -17.4583 -17.4471 -17.1360 -17.1238 -17.1158 -17.1153 -9.4431 -9.4428 -6.5888 -6.5595 -5.2237 -5.1842 -5.1425 -5.1338 -1.7592 -1.7576 -1.4887 -1.4782 -1.1454 -1.1334 -0.9967 -0.9913 -0.4486 -0.4474 0.3862 0.3921 0.6883 0.6978 0.7077 0.7132 5.6695 5.6744 6.4770 6.5113 7.1752 7.2034 7.3271 7.3320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 5948 PWs) bands (ev): -48.8895 -48.8895 -22.5610 -22.5610 -20.9108 -20.9100 -20.7328 -20.7318 -20.7309 -20.7303 -17.4407 -17.4280 -17.1360 -17.1187 -17.1167 -17.1113 -9.5501 -9.5495 -6.4651 -6.4310 -5.2854 -5.2452 -5.2062 -5.1777 -1.8055 -1.8047 -1.3511 -1.3384 -1.2081 -1.2004 -0.8027 -0.7996 -0.4374 -0.4331 0.3390 0.3463 0.5396 0.5470 0.9308 0.9340 5.4539 5.4546 6.6407 6.6856 7.0434 7.0872 7.2376 7.2424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 5960 PWs) bands (ev): -48.8895 -48.8895 -22.5610 -22.5610 -20.9108 -20.9101 -20.7326 -20.7321 -20.7307 -20.7304 -17.4407 -17.4279 -17.1373 -17.1187 -17.1156 -17.1113 -9.5501 -9.5495 -6.4640 -6.4304 -5.2749 -5.2628 -5.2033 -5.1766 -1.8064 -1.8056 -1.2873 -1.2856 -1.2749 -1.2722 -0.7806 -0.7745 -0.4183 -0.4171 0.3087 0.3112 0.4751 0.4797 1.0058 1.0077 5.4430 5.4436 6.6417 6.6831 7.0553 7.0968 7.2362 7.2403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 5948 PWs) bands (ev): -48.8895 -48.8895 -22.5610 -22.5610 -20.9108 -20.9100 -20.7328 -20.7318 -20.7309 -20.7303 -17.4407 -17.4280 -17.1360 -17.1187 -17.1167 -17.1113 -9.5501 -9.5495 -6.4651 -6.4309 -5.2854 -5.2452 -5.2062 -5.1777 -1.8055 -1.8047 -1.3511 -1.3384 -1.2081 -1.2004 -0.8027 -0.7996 -0.4374 -0.4331 0.3390 0.3463 0.5396 0.5470 0.9308 0.9340 5.4539 5.4546 6.6407 6.6856 7.0434 7.0872 7.2376 7.2424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.1290 ev ! total energy = -261.08141408 Ry Harris-Foulkes estimate = -261.08141408 Ry estimated scf accuracy < 7.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -169.89180177 Ry hartree contribution = 100.96058774 Ry xc contribution = -55.10844639 Ry ewald contribution = -137.04175366 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file NaClO4.save init_run : 4.48s CPU 2.36s WALL ( 1 calls) electrons : 161.86s CPU 84.24s WALL ( 1 calls) Called by init_run: wfcinit : 3.78s CPU 1.96s WALL ( 1 calls) potinit : 0.11s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 138.54s CPU 71.95s WALL ( 12 calls) sum_band : 21.52s CPU 11.25s WALL ( 12 calls) v_of_rho : 0.14s CPU 0.07s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.13s CPU 0.07s WALL ( 13 calls) newd : 1.49s CPU 0.88s WALL ( 13 calls) mix_rho : 0.10s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.19s WALL ( 800 calls) cegterg : 135.83s CPU 70.58s WALL ( 384 calls) Called by sum_band: sum_band:bec : 2.01s CPU 0.99s WALL ( 384 calls) addusdens : 0.78s CPU 0.50s WALL ( 12 calls) Called by *egterg: h_psi : 99.49s CPU 51.88s WALL ( 1684 calls) s_psi : 2.73s CPU 1.40s WALL ( 1684 calls) g_psi : 0.12s CPU 0.07s WALL ( 1268 calls) cdiaghg : 26.46s CPU 13.61s WALL ( 1652 calls) cegterg:over : 3.64s CPU 1.83s WALL ( 1268 calls) cegterg:upda : 2.95s CPU 1.59s WALL ( 1268 calls) cegterg:last : 0.93s CPU 0.48s WALL ( 384 calls) cdiaghg:chol : 1.38s CPU 0.76s WALL ( 1652 calls) cdiaghg:inve : 0.80s CPU 0.44s WALL ( 1652 calls) cdiaghg:para : 1.39s CPU 0.70s WALL ( 3304 calls) Called by h_psi: h_psi:vloc : 92.50s CPU 48.27s WALL ( 1684 calls) h_psi:vnl : 6.88s CPU 3.51s WALL ( 1684 calls) add_vuspsi : 3.60s CPU 1.82s WALL ( 1684 calls) General routines calbec : 4.30s CPU 2.22s WALL ( 2068 calls) fft : 0.28s CPU 0.16s WALL ( 387 calls) ffts : 0.09s CPU 0.05s WALL ( 100 calls) fftw : 104.31s CPU 54.33s WALL ( 240868 calls) interpolate : 0.17s CPU 0.09s WALL ( 100 calls) Parallel routines fft_scatter : 47.47s CPU 24.64s WALL ( 241355 calls) PWSCF : 2m49.92s CPU 1m31.65s WALL This run was terminated on: 15:42:42 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=