Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:24: 4 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 59 48 13 3103 2320 339 Max 60 49 14 3109 2333 348 Sum 2125 1751 485 111811 83709 12305 bravais-lattice index = 14 lattice parameter (alat) = 7.7792 a.u. unit-cell volume = 1128.9438 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 325.0000 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)= 7.779246 celldm(2)= 1.352864 celldm(3)= 1.772579 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 1.352864 0.000000 ) a(3) = ( 0.000000 0.000000 1.772579 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.739173 -0.000000 ) b(3) = ( 0.000000 0.000000 0.564150 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 H 1.00 1.00790 H( 1.00) Na 9.00 22.98980 Na( 1.00) B 3.00 10.81100 B( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6764320 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8862897 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6764320 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8862897 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,1,0] -C2 -2 180 deg rotation - cart. axis [0,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [0,1,0] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1880499), wk = 0.0333333 k( 3) = ( 0.0000000 0.1847931 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.1847931 0.1880499), wk = 0.0666667 k( 5) = ( 0.0000000 -0.3695863 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.3695863 0.1880499), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.1880499), wk = 0.0333333 k( 9) = ( 0.2000000 0.1847931 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.1847931 0.1880499), wk = 0.0666667 k( 11) = ( 0.2000000 -0.3695863 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.3695863 0.1880499), wk = 0.0333333 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.1880499), wk = 0.0333333 k( 15) = ( 0.4000000 0.1847931 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.1847931 0.1880499), wk = 0.0666667 k( 17) = ( 0.4000000 -0.3695863 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.3695863 0.1880499), wk = 0.0333333 k( 19) = ( -0.2000000 0.0000000 0.1880499), wk = 0.0333333 k( 20) = ( -0.2000000 -0.1847931 0.1880499), wk = 0.0666667 k( 21) = ( -0.2000000 0.3695863 0.1880499), wk = 0.0333333 k( 22) = ( -0.4000000 0.0000000 0.1880499), wk = 0.0333333 k( 23) = ( -0.4000000 -0.1847931 0.1880499), wk = 0.0666667 k( 24) = ( -0.4000000 0.3695863 0.1880499), wk = 0.0333333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0333333 k( 9) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0666667 k( 11) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0333333 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0333333 k( 15) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0666667 k( 17) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0333333 k( 19) = ( -0.2000000 0.0000000 0.3333333), wk = 0.0333333 k( 20) = ( -0.2000000 -0.2500000 0.3333333), wk = 0.0666667 k( 21) = ( -0.2000000 0.5000000 0.3333333), wk = 0.0333333 k( 22) = ( -0.4000000 0.0000000 0.3333333), wk = 0.0333333 k( 23) = ( -0.4000000 -0.2500000 0.3333333), wk = 0.0666667 k( 24) = ( -0.4000000 0.5000000 0.3333333), wk = 0.0333333 Dense grid: 111811 G-vectors FFT dimensions: ( 45, 64, 80) Smooth grid: 83709 G-vectors FFT dimensions: ( 45, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 614, 76) NL pseudopotentials 0.67 Mb ( 307, 144) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 3109) G-vector shells 0.01 Mb ( 1584) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.85 Mb ( 614, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.33 Mb ( 144, 2, 76) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 63.97355, renormalised to 64.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 12.9 secs total energy = -433.06799114 Ry Harris-Foulkes estimate = -434.54673572 Ry estimated scf accuracy < 2.44626378 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-03, avg # of iterations = 2.0 total cpu time spent up to now is 20.0 secs total energy = -433.56526811 Ry Harris-Foulkes estimate = -433.78572166 Ry estimated scf accuracy < 0.39825758 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-04, avg # of iterations = 3.3 total cpu time spent up to now is 27.5 secs total energy = -433.64689845 Ry Harris-Foulkes estimate = -433.65014754 Ry estimated scf accuracy < 0.00934571 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 5.7 total cpu time spent up to now is 36.8 secs total energy = -433.64867050 Ry Harris-Foulkes estimate = -433.64867917 Ry estimated scf accuracy < 0.00016453 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-07, avg # of iterations = 3.2 total cpu time spent up to now is 44.5 secs total energy = -433.64872689 Ry Harris-Foulkes estimate = -433.64871169 Ry estimated scf accuracy < 0.00001347 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-08, avg # of iterations = 2.2 total cpu time spent up to now is 51.8 secs total energy = -433.64873009 Ry Harris-Foulkes estimate = -433.64872996 Ry estimated scf accuracy < 0.00000049 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.64E-10, avg # of iterations = 2.9 total cpu time spent up to now is 60.0 secs total energy = -433.64873022 Ry Harris-Foulkes estimate = -433.64873022 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-11, avg # of iterations = 2.5 total cpu time spent up to now is 67.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10481 PWs) bands (ev): -48.3456 -48.3456 -48.3440 -48.3440 -48.3436 -48.3436 -48.3432 -48.3432 -20.4163 -20.4163 -20.4163 -20.4163 -20.4118 -20.4118 -20.3937 -20.3937 -20.2486 -20.2486 -20.2483 -20.2483 -20.2399 -20.2399 -20.2295 -20.2295 -20.2246 -20.2246 -20.2181 -20.2181 -20.2144 -20.2144 -20.2125 -20.2125 -7.6851 -7.6851 -6.4284 -6.4284 -5.7423 -5.7423 -5.6811 -5.6811 -2.6260 -2.6260 -1.7970 -1.7970 -1.4992 -1.4992 -1.4977 -1.4977 -1.0139 -1.0139 -0.9650 -0.9650 -0.6873 -0.6873 -0.0419 -0.0419 -0.0099 -0.0099 0.1720 0.1720 0.3923 0.3923 0.7206 0.7206 6.9064 6.9064 8.3099 8.3099 8.4166 8.4166 8.7401 8.7401 9.1653 9.1653 9.2721 9.2722 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 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 0.1880 ( 10452 PWs) bands (ev): -48.3452 -48.3452 -48.3445 -48.3445 -48.3434 -48.3434 -48.3432 -48.3432 -20.4171 -20.4171 -20.4152 -20.4152 -20.4066 -20.4066 -20.3975 -20.3975 -20.2487 -20.2487 -20.2437 -20.2437 -20.2375 -20.2375 -20.2302 -20.2302 -20.2265 -20.2265 -20.2242 -20.2242 -20.2137 -20.2137 -20.2127 -20.2127 -7.4751 -7.4751 -6.9162 -6.9162 -5.6081 -5.6081 -5.5607 -5.5607 -2.4365 -2.4365 -1.9515 -1.9515 -1.6182 -1.6182 -0.9750 -0.9750 -0.9464 -0.9464 -0.8462 -0.8462 -0.7875 -0.7875 -0.5284 -0.5284 0.0540 0.0540 0.1406 0.1406 0.3864 0.3864 0.5539 0.5539 7.2607 7.2607 8.0687 8.0687 8.1667 8.1667 8.6029 8.6029 8.9019 8.9019 9.2630 9.2631 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 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 0.1848-0.0000 ( 10443 PWs) bands (ev): -48.3453 -48.3453 -48.3439 -48.3439 -48.3438 -48.3438 -48.3433 -48.3433 -20.4174 -20.4174 -20.4147 -20.4147 -20.4102 -20.4102 -20.3965 -20.3965 -20.2493 -20.2493 -20.2482 -20.2482 -20.2374 -20.2374 -20.2275 -20.2275 -20.2224 -20.2224 -20.2203 -20.2203 -20.2167 -20.2167 -20.2140 -20.2140 -7.4784 -7.4784 -6.3500 -6.3500 -6.0722 -6.0722 -5.7912 -5.7912 -2.3672 -2.3672 -2.2040 -2.2040 -1.8683 -1.8683 -0.8978 -0.8978 -0.7423 -0.7423 -0.6377 -0.6377 -0.5606 -0.5606 -0.0829 -0.0829 -0.0643 -0.0643 0.0098 0.0098 0.0441 0.0441 0.5884 0.5884 7.1567 7.1567 7.8597 7.8597 8.1116 8.1116 8.7304 8.7304 9.0341 9.0341 9.2943 9.2943 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 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 0.1848 0.1880 ( 10454 PWs) bands (ev): -48.3450 -48.3450 -48.3443 -48.3443 -48.3437 -48.3437 -48.3434 -48.3434 -20.4162 -20.4162 -20.4132 -20.4132 -20.4079 -20.4079 -20.4001 -20.4001 -20.2478 -20.2478 -20.2428 -20.2428 -20.2385 -20.2385 -20.2291 -20.2291 -20.2261 -20.2261 -20.2235 -20.2235 -20.2155 -20.2155 -20.2143 -20.2143 -7.2769 -7.2769 -6.7526 -6.7526 -5.9925 -5.9925 -5.7775 -5.7775 -2.1856 -2.1856 -2.0119 -2.0119 -1.4240 -1.4240 -0.9990 -0.9990 -0.8416 -0.8416 -0.7138 -0.7138 -0.6673 -0.6673 -0.5191 -0.5191 -0.0497 -0.0497 -0.0054 -0.0054 0.1477 0.1477 0.4266 0.4266 7.5524 7.5524 7.7052 7.7052 7.9279 7.9279 8.5597 8.5597 9.1809 9.1809 9.6659 9.6660 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 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 = 0.0000-0.3696 0.0000 ( 10468 PWs) bands (ev): -48.3446 -48.3446 -48.3446 -48.3446 -48.3435 -48.3435 -48.3435 -48.3435 -20.4165 -20.4165 -20.4165 -20.4165 -20.4036 -20.4036 -20.4036 -20.4036 -20.2492 -20.2492 -20.2492 -20.2492 -20.2296 -20.2296 -20.2296 -20.2296 -20.2221 -20.2221 -20.2221 -20.2221 -20.2172 -20.2172 -20.2172 -20.2172 -6.9108 -6.9108 -6.9108 -6.9108 -5.9919 -5.9919 -5.9919 -5.9919 -2.4828 -2.4828 -2.4828 -2.4828 -0.9958 -0.9958 -0.9958 -0.9958 -0.6534 -0.6534 -0.6534 -0.6534 -0.2518 -0.2518 -0.2518 -0.2518 -0.1847 -0.1847 -0.1847 -0.1847 0.1948 0.1948 0.1948 0.1948 7.5045 7.5045 7.5045 7.5045 8.0368 8.0368 8.0368 8.0368 9.5273 9.5273 9.5273 9.5273 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 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 = 0.0000-0.3696 0.1880 ( 10446 PWs) bands (ev): -48.3444 -48.3444 -48.3444 -48.3444 -48.3437 -48.3437 -48.3437 -48.3437 -20.4134 -20.4134 -20.4134 -20.4134 -20.4058 -20.4058 -20.4058 -20.4058 -20.2452 -20.2452 -20.2452 -20.2452 -20.2343 -20.2343 -20.2343 -20.2343 -20.2217 -20.2217 -20.2217 -20.2217 -20.2177 -20.2177 -20.2177 -20.2177 -6.7481 -6.7481 -6.7481 -6.7481 -6.2578 -6.2578 -6.2578 -6.2578 -1.9829 -1.9829 -1.9829 -1.9829 -1.1914 -1.1914 -1.1914 -1.1914 -0.6472 -0.6472 -0.6472 -0.6472 -0.3581 -0.3581 -0.3581 -0.3581 -0.1928 -0.1928 -0.1928 -0.1928 -0.0078 -0.0078 -0.0078 -0.0078 7.6404 7.6404 7.6404 7.6404 8.2288 8.2288 8.2288 8.2288 9.6635 9.6635 9.6635 9.6635 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 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 = 0.2000-0.0000-0.0000 ( 10448 PWs) bands (ev): -48.3453 -48.3453 -48.3439 -48.3439 -48.3437 -48.3437 -48.3432 -48.3432 -20.4167 -20.4167 -20.4158 -20.4158 -20.4119 -20.4119 -20.3967 -20.3967 -20.2489 -20.2489 -20.2479 -20.2479 -20.2380 -20.2380 -20.2306 -20.2306 -20.2259 -20.2259 -20.2200 -20.2200 -20.2173 -20.2173 -20.2166 -20.2166 -7.4430 -7.4430 -6.2590 -6.2590 -5.7086 -5.7086 -5.6533 -5.6533 -2.4609 -2.4609 -2.0180 -2.0180 -1.7624 -1.7624 -1.6293 -1.6293 -1.2984 -1.2984 -0.8620 -0.8620 -0.6041 -0.6041 -0.4302 -0.4302 -0.2128 -0.2128 -0.0119 -0.0119 0.1531 0.1531 0.6588 0.6588 7.4673 7.4673 7.8903 7.8903 8.6841 8.6841 8.8561 8.8561 9.2320 9.2321 9.3400 9.3400 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 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 = 0.2000-0.0000 0.1880 ( 10455 PWs) bands (ev): -48.3450 -48.3450 -48.3443 -48.3443 -48.3435 -48.3435 -48.3433 -48.3433 -20.4169 -20.4169 -20.4145 -20.4145 -20.4083 -20.4083 -20.4002 -20.4002 -20.2481 -20.2481 -20.2419 -20.2419 -20.2383 -20.2383 -20.2316 -20.2316 -20.2282 -20.2282 -20.2254 -20.2254 -20.2169 -20.2169 -20.2166 -20.2166 -7.2425 -7.2425 -6.7126 -6.7126 -5.6269 -5.6269 -5.5332 -5.5332 -2.2698 -2.2698 -1.8736 -1.8736 -1.8535 -1.8535 -1.5353 -1.5353 -1.1717 -1.1717 -0.8953 -0.8953 -0.6733 -0.6733 -0.4870 -0.4870 -0.2738 -0.2738 -0.1938 -0.1938 0.2094 0.2094 0.4557 0.4557 7.5228 7.5228 8.2661 8.2661 8.3250 8.3250 8.8785 8.8785 8.9110 8.9110 9.4057 9.4057 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 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 = 0.2000 0.1848-0.0000 ( 10449 PWs) bands (ev): -48.3451 -48.3451 -48.3439 -48.3439 -48.3437 -48.3437 -48.3433 -48.3433 -20.4172 -20.4172 -20.4154 -20.4154 -20.4104 -20.4104 -20.3993 -20.3993 -20.2499 -20.2499 -20.2476 -20.2476 -20.2377 -20.2377 -20.2275 -20.2275 -20.2258 -20.2258 -20.2235 -20.2235 -20.2175 -20.2175 -20.2160 -20.2160 -7.2484 -7.2484 -6.2000 -6.2000 -5.9889 -5.9889 -5.6961 -5.6961 -2.4294 -2.4294 -2.2262 -2.2262 -1.7954 -1.7954 -1.3474 -1.3474 -1.3301 -1.3301 -0.9847 -0.9847 -0.5295 -0.5295 -0.4742 -0.4742 -0.3392 -0.3392 0.0089 0.0089 0.3549 0.3549 0.6659 0.6659 7.7319 7.7319 8.0084 8.0084 8.1732 8.1732 8.6847 8.6847 9.3251 9.3251 9.5982 9.5982 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 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 = 0.2000 0.1848 0.1880 ( 10433 PWs) bands (ev): -48.3448 -48.3448 -48.3441 -48.3441 -48.3437 -48.3437 -48.3434 -48.3434 -20.4160 -20.4160 -20.4132 -20.4132 -20.4092 -20.4092 -20.4024 -20.4024 -20.2477 -20.2477 -20.2427 -20.2427 -20.2389 -20.2389 -20.2309 -20.2309 -20.2274 -20.2274 -20.2246 -20.2246 -20.2178 -20.2178 -20.2168 -20.2168 -7.0567 -7.0567 -6.5620 -6.5620 -5.9203 -5.9203 -5.7069 -5.7069 -2.2151 -2.2151 -1.9839 -1.9839 -1.6622 -1.6622 -1.3769 -1.3769 -1.3229 -1.3229 -0.9740 -0.9740 -0.5622 -0.5622 -0.5035 -0.5035 -0.4069 -0.4069 -0.3236 -0.3236 0.3595 0.3595 0.4858 0.4858 7.8282 7.8282 8.3529 8.3529 8.4492 8.4492 8.7366 8.7367 8.9834 8.9834 9.3574 9.3575 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 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 = 0.2000-0.3696 0.0000 ( 10428 PWs) bands (ev): -48.3445 -48.3445 -48.3445 -48.3445 -48.3435 -48.3435 -48.3435 -48.3435 -20.4171 -20.4171 -20.4160 -20.4160 -20.4055 -20.4055 -20.4048 -20.4048 -20.2507 -20.2507 -20.2473 -20.2473 -20.2347 -20.2347 -20.2318 -20.2318 -20.2232 -20.2232 -20.2212 -20.2212 -20.2190 -20.2190 -20.2172 -20.2172 -6.7252 -6.7252 -6.7252 -6.7252 -5.8702 -5.8702 -5.8702 -5.8702 -2.3764 -2.3764 -2.3761 -2.3761 -1.6652 -1.6652 -1.6650 -1.6650 -1.0966 -1.0966 -1.0965 -1.0965 -0.4877 -0.4877 -0.4875 -0.4875 -0.0979 -0.0979 -0.0968 -0.0968 0.5229 0.5229 0.5235 0.5235 8.1523 8.1523 8.1525 8.1525 8.1999 8.1999 8.2007 8.2007 9.4581 9.4581 9.4587 9.4587 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 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 = 0.2000-0.3696 0.1880 ( 10460 PWs) bands (ev): -48.3443 -48.3443 -48.3443 -48.3443 -48.3437 -48.3437 -48.3437 -48.3437 -20.4142 -20.4142 -20.4134 -20.4134 -20.4076 -20.4076 -20.4069 -20.4069 -20.2470 -20.2470 -20.2440 -20.2440 -20.2377 -20.2377 -20.2348 -20.2348 -20.2234 -20.2234 -20.2224 -20.2224 -20.2195 -20.2195 -20.2186 -20.2186 -6.5717 -6.5717 -6.5717 -6.5717 -6.1150 -6.1150 -6.1149 -6.1149 -2.0105 -2.0105 -2.0103 -2.0103 -1.5111 -1.5111 -1.5110 -1.5110 -1.2652 -1.2652 -1.2652 -1.2652 -0.6628 -0.6628 -0.6627 -0.6627 -0.1720 -0.1720 -0.1716 -0.1716 0.4153 0.4153 0.4156 0.4156 8.2260 8.2260 8.2267 8.2267 8.6923 8.6923 8.6925 8.6925 9.2294 9.2294 9.2295 9.2295 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 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 = 0.4000-0.0000-0.0000 ( 10470 PWs) bands (ev): -48.3447 -48.3447 -48.3441 -48.3441 -48.3436 -48.3436 -48.3433 -48.3433 -20.4172 -20.4172 -20.4165 -20.4165 -20.4099 -20.4099 -20.4038 -20.4038 -20.2490 -20.2490 -20.2483 -20.2483 -20.2340 -20.2340 -20.2306 -20.2306 -20.2279 -20.2279 -20.2274 -20.2274 -20.2226 -20.2226 -20.2208 -20.2208 -6.7964 -6.7964 -6.0545 -6.0545 -5.8526 -5.8526 -5.5746 -5.5746 -2.5170 -2.5170 -2.4595 -2.4595 -2.1215 -2.1215 -1.5159 -1.5159 -1.4811 -1.4811 -0.7276 -0.7276 -0.7162 -0.7162 -0.6349 -0.6349 -0.4711 -0.4711 -0.4120 -0.4120 -0.0494 -0.0494 0.2072 0.2072 7.2329 7.2329 7.7081 7.7081 8.4699 8.4699 8.6159 8.6159 8.9367 8.9367 9.4890 9.4890 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 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 = 0.4000-0.0000 0.1880 ( 10480 PWs) bands (ev): -48.3445 -48.3445 -48.3439 -48.3439 -48.3439 -48.3439 -48.3435 -48.3435 -20.4156 -20.4156 -20.4127 -20.4127 -20.4113 -20.4113 -20.4064 -20.4064 -20.2462 -20.2462 -20.2430 -20.2430 -20.2363 -20.2363 -20.2330 -20.2330 -20.2309 -20.2309 -20.2263 -20.2263 -20.2244 -20.2244 -20.2222 -20.2222 -6.6250 -6.6250 -6.1882 -6.1882 -5.9318 -5.9318 -5.6702 -5.6702 -2.3398 -2.3398 -2.1254 -2.1254 -2.0700 -2.0700 -1.6254 -1.6254 -1.3142 -1.3142 -0.9788 -0.9788 -0.7145 -0.7145 -0.4985 -0.4985 -0.4580 -0.4580 -0.4384 -0.4384 -0.2915 -0.2915 -0.0697 -0.0697 7.4361 7.4361 7.9687 7.9687 8.3669 8.3669 8.6166 8.6166 9.1781 9.1781 9.6321 9.6321 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 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 = 0.4000 0.1848-0.0000 ( 10449 PWs) bands (ev): -48.3446 -48.3446 -48.3442 -48.3442 -48.3435 -48.3435 -48.3433 -48.3433 -20.4171 -20.4171 -20.4166 -20.4166 -20.4096 -20.4096 -20.4053 -20.4053 -20.2502 -20.2502 -20.2473 -20.2473 -20.2375 -20.2375 -20.2334 -20.2334 -20.2275 -20.2275 -20.2257 -20.2257 -20.2205 -20.2205 -20.2179 -20.2179 -6.6572 -6.6572 -6.1079 -6.1079 -5.7830 -5.7830 -5.5820 -5.5820 -2.7853 -2.7853 -2.3962 -2.3962 -2.1640 -2.1640 -2.1075 -2.1075 -1.4161 -1.4161 -1.0869 -1.0869 -0.7696 -0.7696 -0.4162 -0.4162 -0.3856 -0.3856 -0.0960 -0.0960 0.1712 0.1712 0.4585 0.4585 7.6823 7.6823 7.7504 7.7504 8.2725 8.2725 8.3076 8.3076 9.6250 9.6250 9.7031 9.7031 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 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 = 0.4000 0.1848 0.1880 ( 10467 PWs) bands (ev): -48.3444 -48.3444 -48.3440 -48.3440 -48.3438 -48.3438 -48.3435 -48.3435 -20.4153 -20.4153 -20.4134 -20.4134 -20.4110 -20.4110 -20.4075 -20.4075 -20.2474 -20.2474 -20.2436 -20.2436 -20.2390 -20.2390 -20.2359 -20.2359 -20.2277 -20.2277 -20.2257 -20.2257 -20.2225 -20.2225 -20.2203 -20.2203 -6.4947 -6.4947 -6.0947 -6.0947 -5.9707 -5.9707 -5.7050 -5.7050 -2.6016 -2.6016 -2.2957 -2.2957 -2.1369 -2.1369 -2.0206 -2.0206 -1.3507 -1.3507 -0.9705 -0.9705 -0.8341 -0.8341 -0.5157 -0.5157 -0.3446 -0.3446 -0.1190 -0.1190 -0.0259 -0.0259 0.2039 0.2039 7.7430 7.7430 7.9041 7.9041 8.3710 8.3710 8.7143 8.7143 9.4365 9.4365 9.8945 9.8945 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 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 = 0.4000-0.3696-0.0000 ( 10440 PWs) bands (ev): -48.3444 -48.3444 -48.3444 -48.3444 -48.3434 -48.3434 -48.3434 -48.3434 -20.4173 -20.4173 -20.4165 -20.4165 -20.4083 -20.4083 -20.4078 -20.4078 -20.2502 -20.2502 -20.2476 -20.2476 -20.2386 -20.2386 -20.2370 -20.2370 -20.2269 -20.2269 -20.2250 -20.2250 -20.2176 -20.2176 -20.2167 -20.2167 -6.3414 -6.3414 -6.3414 -6.3414 -5.6508 -5.6508 -5.6507 -5.6507 -2.8199 -2.8199 -2.8195 -2.8195 -1.9673 -1.9673 -1.9667 -1.9667 -1.7324 -1.7324 -1.7315 -1.7315 -0.5343 -0.5343 -0.5342 -0.5342 0.0250 0.0250 0.0255 0.0255 0.4844 0.4844 0.4849 0.4849 7.7623 7.7623 7.7627 7.7627 8.6947 8.6947 8.6951 8.6951 9.7207 9.7207 9.7211 9.7211 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 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 = 0.4000-0.3696 0.1880 ( 10470 PWs) bands (ev): -48.3442 -48.3442 -48.3442 -48.3442 -48.3437 -48.3437 -48.3437 -48.3437 -20.4148 -20.4148 -20.4142 -20.4142 -20.4100 -20.4100 -20.4095 -20.4095 -20.2474 -20.2474 -20.2455 -20.2455 -20.2400 -20.2400 -20.2386 -20.2386 -20.2259 -20.2259 -20.2244 -20.2244 -20.2205 -20.2205 -20.2195 -20.2195 -6.2050 -6.2050 -6.2049 -6.2049 -5.8534 -5.8534 -5.8534 -5.8534 -2.6585 -2.6585 -2.6582 -2.6582 -2.2133 -2.2133 -2.2133 -2.2133 -1.3149 -1.3149 -1.3147 -1.3147 -0.6036 -0.6036 -0.6035 -0.6035 -0.0429 -0.0429 -0.0427 -0.0427 0.2782 0.2782 0.2785 0.2785 8.0686 8.0686 8.0689 8.0689 8.9493 8.9493 8.9501 8.9501 9.3107 9.3107 9.3113 9.3113 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 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 =-0.2000 0.0000 0.1880 ( 10455 PWs) bands (ev): -48.3450 -48.3450 -48.3443 -48.3443 -48.3435 -48.3435 -48.3433 -48.3433 -20.4169 -20.4169 -20.4145 -20.4145 -20.4083 -20.4083 -20.4002 -20.4002 -20.2481 -20.2481 -20.2419 -20.2419 -20.2383 -20.2383 -20.2316 -20.2316 -20.2282 -20.2282 -20.2254 -20.2254 -20.2169 -20.2169 -20.2166 -20.2166 -7.2425 -7.2425 -6.7126 -6.7126 -5.6269 -5.6269 -5.5332 -5.5332 -2.2698 -2.2698 -1.8736 -1.8736 -1.8535 -1.8535 -1.5354 -1.5354 -1.1717 -1.1717 -0.8952 -0.8952 -0.6734 -0.6734 -0.4870 -0.4870 -0.2737 -0.2737 -0.1939 -0.1939 0.2094 0.2094 0.4557 0.4557 7.5228 7.5228 8.2661 8.2661 8.3250 8.3250 8.8785 8.8785 8.9110 8.9110 9.4057 9.4057 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 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 =-0.2000-0.1848 0.1880 ( 10433 PWs) bands (ev): -48.3448 -48.3448 -48.3441 -48.3441 -48.3437 -48.3437 -48.3434 -48.3434 -20.4160 -20.4160 -20.4132 -20.4132 -20.4092 -20.4092 -20.4024 -20.4024 -20.2477 -20.2477 -20.2427 -20.2427 -20.2389 -20.2389 -20.2309 -20.2309 -20.2274 -20.2274 -20.2246 -20.2246 -20.2178 -20.2178 -20.2168 -20.2168 -7.0567 -7.0567 -6.5620 -6.5620 -5.9203 -5.9203 -5.7069 -5.7069 -2.2151 -2.2151 -1.9839 -1.9839 -1.6622 -1.6622 -1.3769 -1.3769 -1.3229 -1.3229 -0.9740 -0.9740 -0.5623 -0.5623 -0.5035 -0.5035 -0.4068 -0.4068 -0.3236 -0.3236 0.3595 0.3595 0.4859 0.4859 7.8282 7.8282 8.3529 8.3529 8.4492 8.4492 8.7366 8.7366 8.9834 8.9834 9.3575 9.3575 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 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 =-0.2000 0.3696 0.1880 ( 10460 PWs) bands (ev): -48.3443 -48.3443 -48.3443 -48.3443 -48.3437 -48.3437 -48.3437 -48.3437 -20.4142 -20.4142 -20.4134 -20.4134 -20.4076 -20.4076 -20.4069 -20.4069 -20.2470 -20.2470 -20.2440 -20.2440 -20.2377 -20.2377 -20.2348 -20.2348 -20.2234 -20.2234 -20.2224 -20.2224 -20.2195 -20.2195 -20.2186 -20.2186 -6.5717 -6.5717 -6.5717 -6.5717 -6.1150 -6.1150 -6.1149 -6.1149 -2.0105 -2.0105 -2.0103 -2.0103 -1.5111 -1.5111 -1.5110 -1.5110 -1.2652 -1.2652 -1.2652 -1.2652 -0.6628 -0.6628 -0.6627 -0.6627 -0.1720 -0.1720 -0.1716 -0.1716 0.4154 0.4154 0.4156 0.4156 8.2260 8.2260 8.2267 8.2267 8.6923 8.6923 8.6925 8.6925 9.2294 9.2294 9.2295 9.2295 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 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 =-0.4000 0.0000 0.1880 ( 10480 PWs) bands (ev): -48.3445 -48.3445 -48.3439 -48.3439 -48.3439 -48.3439 -48.3435 -48.3435 -20.4156 -20.4156 -20.4127 -20.4127 -20.4113 -20.4113 -20.4064 -20.4064 -20.2462 -20.2462 -20.2430 -20.2430 -20.2363 -20.2363 -20.2330 -20.2330 -20.2309 -20.2309 -20.2263 -20.2263 -20.2244 -20.2244 -20.2222 -20.2222 -6.6250 -6.6250 -6.1882 -6.1882 -5.9318 -5.9318 -5.6702 -5.6702 -2.3398 -2.3398 -2.1253 -2.1253 -2.0699 -2.0699 -1.6254 -1.6254 -1.3143 -1.3143 -0.9788 -0.9788 -0.7144 -0.7144 -0.4985 -0.4985 -0.4580 -0.4580 -0.4384 -0.4384 -0.2915 -0.2915 -0.0697 -0.0697 7.4361 7.4361 7.9687 7.9687 8.3668 8.3668 8.6166 8.6166 9.1781 9.1781 9.6321 9.6321 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 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 =-0.4000-0.1848 0.1880 ( 10467 PWs) bands (ev): -48.3444 -48.3444 -48.3440 -48.3440 -48.3438 -48.3438 -48.3435 -48.3435 -20.4153 -20.4153 -20.4134 -20.4134 -20.4110 -20.4110 -20.4075 -20.4075 -20.2474 -20.2474 -20.2436 -20.2436 -20.2390 -20.2390 -20.2359 -20.2359 -20.2277 -20.2277 -20.2257 -20.2257 -20.2225 -20.2225 -20.2203 -20.2203 -6.4947 -6.4947 -6.0947 -6.0947 -5.9707 -5.9707 -5.7050 -5.7050 -2.6016 -2.6016 -2.2957 -2.2957 -2.1369 -2.1369 -2.0206 -2.0206 -1.3507 -1.3507 -0.9705 -0.9705 -0.8341 -0.8341 -0.5157 -0.5157 -0.3446 -0.3446 -0.1190 -0.1190 -0.0259 -0.0259 0.2039 0.2039 7.7430 7.7430 7.9041 7.9041 8.3709 8.3709 8.7143 8.7143 9.4365 9.4365 9.8946 9.8947 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 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 =-0.4000 0.3696 0.1880 ( 10470 PWs) bands (ev): -48.3442 -48.3442 -48.3442 -48.3442 -48.3437 -48.3437 -48.3437 -48.3437 -20.4148 -20.4148 -20.4142 -20.4142 -20.4100 -20.4100 -20.4095 -20.4095 -20.2474 -20.2474 -20.2455 -20.2455 -20.2400 -20.2400 -20.2386 -20.2386 -20.2259 -20.2259 -20.2244 -20.2244 -20.2205 -20.2205 -20.2195 -20.2195 -6.2050 -6.2050 -6.2049 -6.2049 -5.8534 -5.8534 -5.8534 -5.8534 -2.6585 -2.6585 -2.6582 -2.6582 -2.2133 -2.2133 -2.2133 -2.2133 -1.3149 -1.3149 -1.3147 -1.3147 -0.6036 -0.6036 -0.6035 -0.6035 -0.0429 -0.0429 -0.0427 -0.0427 0.2782 0.2782 0.2785 0.2785 8.0686 8.0686 8.0689 8.0689 8.9494 8.9494 8.9501 8.9501 9.3107 9.3107 9.3113 9.3113 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 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 2.6350 ev ! total energy = -433.64873023 Ry Harris-Foulkes estimate = -433.64873023 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -314.72680265 Ry hartree contribution = 174.96455790 Ry xc contribution = -83.58243998 Ry ewald contribution = -210.30404550 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file NaBH4.save init_run : 6.74s CPU 3.57s WALL ( 1 calls) electrons : 119.02s CPU 63.57s WALL ( 1 calls) Called by init_run: wfcinit : 6.11s CPU 3.18s WALL ( 1 calls) potinit : 0.24s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 102.40s CPU 54.84s WALL ( 8 calls) sum_band : 15.98s CPU 8.36s WALL ( 8 calls) v_of_rho : 0.12s CPU 0.06s WALL ( 9 calls) v_h : 0.02s CPU 0.00s WALL ( 9 calls) v_xc : 0.10s CPU 0.05s WALL ( 9 calls) newd : 0.38s CPU 0.21s WALL ( 9 calls) mix_rho : 0.06s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.18s WALL ( 408 calls) cegterg : 100.37s CPU 53.80s WALL ( 192 calls) Called by sum_band: sum_band:bec : 0.40s CPU 0.26s WALL ( 192 calls) addusdens : 0.21s CPU 0.16s WALL ( 8 calls) Called by *egterg: h_psi : 64.33s CPU 34.00s WALL ( 834 calls) s_psi : 3.96s CPU 2.05s WALL ( 834 calls) g_psi : 0.20s CPU 0.09s WALL ( 618 calls) cdiaghg : 20.86s CPU 11.68s WALL ( 810 calls) cegterg:over : 5.93s CPU 3.11s WALL ( 618 calls) cegterg:upda : 4.58s CPU 2.44s WALL ( 618 calls) cegterg:last : 1.32s CPU 0.84s WALL ( 192 calls) cdiaghg:chol : 1.08s CPU 0.67s WALL ( 810 calls) cdiaghg:inve : 0.76s CPU 0.42s WALL ( 810 calls) cdiaghg:para : 1.17s CPU 0.73s WALL ( 1620 calls) Called by h_psi: h_psi:vloc : 55.28s CPU 29.27s WALL ( 834 calls) h_psi:vnl : 8.83s CPU 4.59s WALL ( 834 calls) add_vuspsi : 4.29s CPU 2.21s WALL ( 834 calls) General routines calbec : 6.21s CPU 3.20s WALL ( 1026 calls) fft : 0.25s CPU 0.12s WALL ( 263 calls) ffts : 0.05s CPU 0.03s WALL ( 68 calls) fftw : 63.46s CPU 33.58s WALL ( 193672 calls) interpolate : 0.13s CPU 0.06s WALL ( 68 calls) Parallel routines fft_scatter : 26.86s CPU 14.07s WALL ( 194003 calls) PWSCF : 2m 9.88s CPU 1m12.51s WALL This run was terminated on: 0:25:17 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=