Program PWSCF v.5.4.0 starts on 20Mar2017 at 15:47:30 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 170 86 24 5222 1880 276 Max 171 87 25 5225 1901 278 Sum 12289 6237 1741 376077 136045 19909 bravais-lattice index = 14 lattice parameter (alat) = 19.6069 a.u. unit-cell volume = 2765.2156 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 172.00 number of Kohn-Sham states= 206 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 19.606852 celldm(2)= 1.000000 celldm(3)= 0.366864 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 0.366864 ) 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 2.725804 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 As 5.00 74.92160 As( 1.00) Sc 11.00 44.95590 Sc( 1.00) 8 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [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 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 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 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_4h (4/m) there are 16 classes and 8 irreducible representations the character table: E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_6+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_7+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_8+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_5- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_6- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_7- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_8- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 s_h -s_h S4 -S4 G_5+ 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 0.71 -0.71 G_7+ 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 -0.71 0.71 G_5- 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 G_7- 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 imaginary part E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_7+ 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_5- 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7- 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 s_h -s_h S4 -S4 G_5+ 1.00 -1.00 -0.71 0.71 G_6+ -1.00 1.00 0.71 -0.71 G_7+ 1.00 -1.00 0.71 -0.71 G_8+ -1.00 1.00 -0.71 0.71 G_5- -1.00 1.00 0.71 -0.71 G_6- 1.00 -1.00 -0.71 0.71 G_7- -1.00 1.00 -0.71 0.71 G_8- 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 C4 4 90 deg rotation - cart. axis [0,0,1] -C4 -4 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 C4^3 3 90 deg rotation - cart. axis [0,0,-1] -C4^3 -3 90 deg rotation - cart. axis [0,0,-1] E i 5 inversion -i -5 inversion E S4^3 8 inv. 90 deg rotation - cart. axis [0,0,1] -S4^3 -8 inv. 90 deg rotation - cart. axis [0,0,1] E s_h 6 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -6 inv. 180 deg rotation - cart. axis [0,0,1] E S4 7 inv. 90 deg rotation - cart. axis [0,0,-1] -S4 -7 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 = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.5451608), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 1.0903216), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.5451608), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 1.0903216), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.3333333 0.3333333 0.5451608), wk = 0.1777778 k( 9) = ( 0.3333333 0.3333333 1.0903216), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.3333333 0.3333333 0.2000000), wk = 0.1777778 k( 9) = ( 0.3333333 0.3333333 0.4000000), wk = 0.1777778 Dense grid: 376077 G-vectors FFT dimensions: ( 125, 125, 45) Smooth grid: 136045 G-vectors FFT dimensions: ( 90, 90, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.49 Mb ( 474, 206) NL pseudopotentials 1.88 Mb ( 237, 520) Each V/rho on FFT grid 0.24 Mb ( 15625) Each G-vector array 0.04 Mb ( 5225) G-vector shells 0.02 Mb ( 2334) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.96 Mb ( 474, 824) Each subspace H/S matrix 0.29 Mb ( 137, 137) Each matrix 3.27 Mb ( 520, 2, 206) Arrays for rho mixing 1.91 Mb ( 15625, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 171.96742, renormalised to 172.00000 Starting wfc are 304 randomized atomic wfcs total cpu time spent up to now is 11.0 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 29.8 secs total energy = -1338.31877731 Ry Harris-Foulkes estimate = -1339.93607726 Ry estimated scf accuracy < 2.01201684 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 8.9 total cpu time spent up to now is 70.2 secs total energy = -1334.29475984 Ry Harris-Foulkes estimate = -1347.18003974 Ry estimated scf accuracy < 87.01649389 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 7.9 total cpu time spent up to now is 114.5 secs total energy = -1339.36125818 Ry Harris-Foulkes estimate = -1340.91337166 Ry estimated scf accuracy < 6.30731625 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 8.7 total cpu time spent up to now is 147.0 secs total energy = -1339.39121615 Ry Harris-Foulkes estimate = -1340.40431710 Ry estimated scf accuracy < 9.25396820 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 6.1 total cpu time spent up to now is 170.9 secs total energy = -1339.87386076 Ry Harris-Foulkes estimate = -1339.96776582 Ry estimated scf accuracy < 1.00529057 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-04, avg # of iterations = 3.9 total cpu time spent up to now is 192.5 secs total energy = -1339.84461363 Ry Harris-Foulkes estimate = -1339.91266902 Ry estimated scf accuracy < 0.45912571 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-04, avg # of iterations = 9.3 total cpu time spent up to now is 229.3 secs total energy = -1339.88831974 Ry Harris-Foulkes estimate = -1339.92756176 Ry estimated scf accuracy < 0.15025969 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-05, avg # of iterations = 9.6 total cpu time spent up to now is 261.6 secs total energy = -1339.91794570 Ry Harris-Foulkes estimate = -1339.94285055 Ry estimated scf accuracy < 0.36087054 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-05, avg # of iterations = 1.1 total cpu time spent up to now is 279.6 secs total energy = -1339.91481989 Ry Harris-Foulkes estimate = -1339.92371393 Ry estimated scf accuracy < 0.08088086 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-05, avg # of iterations = 5.3 total cpu time spent up to now is 301.7 secs total energy = -1339.91989313 Ry Harris-Foulkes estimate = -1339.92059066 Ry estimated scf accuracy < 0.00371773 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.16E-06, avg # of iterations = 17.8 total cpu time spent up to now is 352.2 secs total energy = -1339.92306163 Ry Harris-Foulkes estimate = -1339.92349444 Ry estimated scf accuracy < 0.00547428 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-06, avg # of iterations = 3.8 total cpu time spent up to now is 372.6 secs total energy = -1339.92292457 Ry Harris-Foulkes estimate = -1339.92314166 Ry estimated scf accuracy < 0.00181492 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 8.4 total cpu time spent up to now is 399.6 secs total energy = -1339.92304712 Ry Harris-Foulkes estimate = -1339.92307347 Ry estimated scf accuracy < 0.00049444 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-07, avg # of iterations = 3.3 total cpu time spent up to now is 419.8 secs total energy = -1339.92306373 Ry Harris-Foulkes estimate = -1339.92306865 Ry estimated scf accuracy < 0.00006070 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.53E-08, avg # of iterations = 8.9 total cpu time spent up to now is 453.1 secs total energy = -1339.92308655 Ry Harris-Foulkes estimate = -1339.92308787 Ry estimated scf accuracy < 0.00001721 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 1.2 total cpu time spent up to now is 470.5 secs total energy = -1339.92308570 Ry Harris-Foulkes estimate = -1339.92308700 Ry estimated scf accuracy < 0.00000791 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-09, avg # of iterations = 5.0 total cpu time spent up to now is 494.2 secs total energy = -1339.92308632 Ry Harris-Foulkes estimate = -1339.92308657 Ry estimated scf accuracy < 0.00000135 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-10, avg # of iterations = 5.9 total cpu time spent up to now is 521.5 secs total energy = -1339.92308662 Ry Harris-Foulkes estimate = -1339.92308666 Ry estimated scf accuracy < 0.00000022 Ry iteration # 19 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 5.7 total cpu time spent up to now is 545.9 secs total energy = -1339.92308664 Ry Harris-Foulkes estimate = -1339.92308665 Ry estimated scf accuracy < 0.00000008 Ry iteration # 20 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-11, avg # of iterations = 6.0 total cpu time spent up to now is 574.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17077 PWs) bands (ev): -39.7685 -39.7685 -39.7685 -39.7685 -39.4383 -39.4383 -39.4304 -39.4304 -39.4304 -39.4304 -39.4259 -39.4259 -39.3507 -39.3507 -39.3323 -39.3323 -39.3323 -39.3323 -39.3222 -39.3222 -39.0936 -39.0936 -38.9803 -38.9803 -18.7338 -18.7338 -18.7335 -18.7335 -18.4422 -18.4422 -18.4231 -18.4231 -18.4214 -18.4214 -18.4129 -18.4129 -18.3717 -18.3717 -18.3484 -18.3484 -18.3335 -18.3335 -18.3272 -18.3272 -18.2541 -18.2541 -18.2532 -18.2532 -18.1895 -18.1895 -18.1876 -18.1876 -18.1517 -18.1517 -18.0924 -18.0924 -17.9555 -17.9555 -17.9404 -17.9404 -17.9360 -17.9360 -17.9211 -17.9211 -17.9013 -17.9013 -17.8981 -17.8981 -17.8793 -17.8793 -17.8789 -17.8789 -17.8783 -17.8783 -17.8511 -17.8511 -17.8508 -17.8508 -17.8484 -17.8484 -17.7710 -17.7710 -17.7638 -17.7638 -17.7561 -17.7561 -17.7539 -17.7539 -17.6067 -17.6067 -17.5186 -17.5186 -17.4931 -17.4931 -17.3224 -17.3224 -1.5833 -1.5833 -0.8729 -0.8729 -0.8721 -0.8721 -0.8464 -0.8464 -0.7250 -0.7250 -0.5120 -0.5120 -0.5117 -0.5117 -0.2954 -0.2954 5.1574 5.1574 5.2258 5.2258 5.6028 5.6028 5.8123 5.8123 6.1241 6.1241 6.2070 6.2070 6.6167 6.6167 6.6694 6.6694 7.0112 7.0112 7.4701 7.4701 7.5417 7.5417 7.7778 7.7778 7.8790 7.8790 8.0166 8.0166 8.2879 8.2879 8.4052 8.4052 8.4151 8.4151 8.4264 8.4264 8.5898 8.5898 8.6507 8.6507 8.6637 8.6637 8.6641 8.6641 8.7838 8.7838 8.8319 8.8319 9.3154 9.3154 9.5919 9.5919 9.6792 9.6792 9.8513 9.8513 10.1236 10.1236 10.5338 10.5338 10.5416 10.5416 10.6042 10.6042 10.6045 10.6045 10.6448 10.6448 10.6496 10.6496 10.6745 10.6745 10.8760 10.8760 11.1095 11.1095 11.1833 11.1833 11.1909 11.1909 11.2928 11.2928 11.6850 11.6850 11.7990 11.7990 11.8409 11.8410 11.8474 11.8474 11.8946 11.8946 11.9489 11.9498 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 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5452 ( 17020 PWs) bands (ev): -39.7676 -39.7676 -39.7676 -39.7676 -39.4360 -39.4360 -39.4292 -39.4292 -39.4292 -39.4292 -39.4248 -39.4248 -39.3468 -39.3468 -39.3313 -39.3313 -39.3313 -39.3313 -39.3212 -39.3212 -39.0939 -39.0939 -38.9822 -38.9822 -18.7383 -18.7383 -18.7382 -18.7382 -18.4432 -18.4432 -18.4291 -18.4291 -18.4259 -18.4259 -18.4208 -18.4208 -18.3731 -18.3731 -18.3523 -18.3523 -18.3450 -18.3450 -18.3434 -18.3434 -18.2603 -18.2603 -18.2599 -18.2599 -18.1893 -18.1893 -18.1877 -18.1877 -18.1627 -18.1627 -18.1111 -18.1111 -17.9750 -17.9750 -17.9470 -17.9470 -17.9464 -17.9464 -17.9213 -17.9213 -17.9159 -17.9159 -17.9138 -17.9138 -17.8884 -17.8884 -17.8774 -17.8774 -17.8719 -17.8719 -17.8517 -17.8517 -17.8488 -17.8488 -17.8402 -17.8402 -17.7726 -17.7726 -17.7643 -17.7643 -17.7489 -17.7489 -17.7475 -17.7475 -17.6088 -17.6088 -17.5225 -17.5225 -17.4991 -17.4991 -17.3225 -17.3225 -1.2958 -1.2958 -0.7086 -0.7086 -0.6910 -0.6910 -0.6899 -0.6899 -0.5370 -0.5370 -0.3857 -0.3857 -0.3854 -0.3854 -0.2522 -0.2522 5.5097 5.5097 5.5151 5.5151 5.7908 5.7908 5.9865 5.9865 6.3613 6.3613 6.4177 6.4177 6.5219 6.5219 6.5658 6.5658 7.1766 7.1766 7.2658 7.2658 7.3811 7.3811 7.3851 7.3851 7.5294 7.5294 7.5539 7.5539 7.6317 7.6317 7.6513 7.6513 7.8771 7.8771 7.9227 7.9227 8.0345 8.0345 8.0747 8.0747 8.0822 8.0822 8.1798 8.1798 8.4476 8.4476 8.5398 8.5398 8.8679 8.8679 9.3249 9.3249 10.0721 10.0721 10.2387 10.2387 10.2443 10.2443 10.3403 10.3403 10.3450 10.3450 10.3730 10.3730 10.3848 10.3848 10.5747 10.5747 10.8057 10.8057 10.9823 10.9823 10.9934 10.9934 11.0050 11.0050 11.0655 11.0655 11.3951 11.3951 11.4056 11.4056 11.7202 11.7202 11.8194 11.8194 11.8219 11.8220 11.8866 11.8866 11.9067 11.9067 11.9405 11.9406 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8820 0.8820 0.8318 0.8318 0.0042 0.0042 0.0030 0.0030 0.0004 0.0004 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0903 ( 17044 PWs) bands (ev): -39.7661 -39.7661 -39.7661 -39.7661 -39.4322 -39.4322 -39.4274 -39.4274 -39.4274 -39.4274 -39.4230 -39.4230 -39.3405 -39.3405 -39.3296 -39.3296 -39.3296 -39.3296 -39.3197 -39.3197 -39.0944 -39.0944 -38.9855 -38.9855 -18.7465 -18.7465 -18.7464 -18.7464 -18.4467 -18.4467 -18.4461 -18.4461 -18.4398 -18.4398 -18.4218 -18.4218 -18.3870 -18.3870 -18.3756 -18.3756 -18.3635 -18.3635 -18.3398 -18.3398 -18.2706 -18.2706 -18.2706 -18.2706 -18.1922 -18.1922 -18.1871 -18.1871 -18.1823 -18.1823 -18.1593 -18.1593 -17.9968 -17.9968 -17.9589 -17.9589 -17.9579 -17.9579 -17.9385 -17.9385 -17.9250 -17.9250 -17.9055 -17.9055 -17.8908 -17.8908 -17.8636 -17.8636 -17.8600 -17.8600 -17.8515 -17.8515 -17.8496 -17.8496 -17.8359 -17.8359 -17.7888 -17.7888 -17.7619 -17.7619 -17.7614 -17.7614 -17.7317 -17.7317 -17.6150 -17.6150 -17.5328 -17.5328 -17.5075 -17.5075 -17.3205 -17.3205 -0.6565 -0.6565 -0.4207 -0.4207 -0.3233 -0.3233 -0.3217 -0.3217 -0.2727 -0.2727 -0.2261 -0.2261 -0.1948 -0.1948 -0.1933 -0.1933 5.3528 5.3528 5.7258 5.7258 5.9246 5.9246 5.9270 5.9270 5.9854 5.9854 6.1665 6.1665 6.1732 6.1732 6.3315 6.3315 6.6313 6.6313 6.7272 6.7272 6.9058 6.9058 7.1887 7.1887 7.2490 7.2490 7.3112 7.3112 7.3708 7.3708 7.4844 7.4844 7.5357 7.5357 7.6149 7.6149 7.7467 7.7467 7.7906 7.7906 7.8393 7.8393 8.0546 8.0546 8.1164 8.1164 8.1533 8.1533 9.5051 9.5051 9.7244 9.7244 9.7454 9.7454 9.7457 9.7457 9.8874 9.8874 9.8935 9.8935 9.8988 9.8988 10.0836 10.0836 10.3130 10.3130 10.4374 10.4374 10.6102 10.6102 10.9198 10.9198 10.9250 10.9250 11.2224 11.2224 11.2395 11.2395 11.3042 11.3042 11.6175 11.6175 11.6315 11.6315 11.6617 11.6617 11.9686 11.9686 11.9899 11.9899 12.1429 12.1429 12.4467 12.4525 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0309 0.0309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16986 PWs) bands (ev): -39.7685 -39.7685 -39.7685 -39.7685 -39.4383 -39.4383 -39.4304 -39.4304 -39.4303 -39.4303 -39.4259 -39.4259 -39.3506 -39.3506 -39.3323 -39.3323 -39.3323 -39.3323 -39.3222 -39.3222 -39.0936 -39.0936 -38.9803 -38.9803 -18.7337 -18.7337 -18.7335 -18.7335 -18.4416 -18.4416 -18.4242 -18.4242 -18.4207 -18.4207 -18.4138 -18.4138 -18.3698 -18.3698 -18.3478 -18.3478 -18.3347 -18.3347 -18.3282 -18.3282 -18.2537 -18.2537 -18.2532 -18.2532 -18.1886 -18.1886 -18.1875 -18.1875 -18.1519 -18.1519 -18.0929 -18.0929 -17.9551 -17.9551 -17.9399 -17.9399 -17.9369 -17.9369 -17.9213 -17.9213 -17.9000 -17.9000 -17.8977 -17.8977 -17.8857 -17.8857 -17.8801 -17.8801 -17.8687 -17.8687 -17.8580 -17.8580 -17.8497 -17.8497 -17.8450 -17.8450 -17.7708 -17.7708 -17.7637 -17.7637 -17.7560 -17.7560 -17.7547 -17.7547 -17.6063 -17.6063 -17.5188 -17.5188 -17.4931 -17.4931 -17.3224 -17.3224 -1.4797 -1.4797 -1.1956 -1.1956 -0.8294 -0.8294 -0.7716 -0.7716 -0.6350 -0.6350 -0.5520 -0.5520 -0.4566 -0.4566 -0.2964 -0.2964 5.2469 5.2469 5.3409 5.3409 5.5604 5.5604 5.6294 5.6294 6.1019 6.1019 6.2761 6.2761 6.3403 6.3403 6.8126 6.8126 7.0496 7.0496 7.4323 7.4323 7.5480 7.5480 7.9255 7.9255 7.9859 7.9859 8.0156 8.0156 8.2628 8.2628 8.2875 8.2875 8.3393 8.3393 8.4812 8.4812 8.5593 8.5593 8.6053 8.6053 8.6827 8.6827 8.6976 8.6976 8.7564 8.7564 8.9688 8.9688 9.3187 9.3187 9.4829 9.4829 9.6546 9.6546 9.9670 9.9670 10.1099 10.1099 10.3710 10.3710 10.4269 10.4269 10.5124 10.5124 10.6794 10.6794 10.6914 10.6914 10.7205 10.7205 10.7712 10.7712 11.0247 11.0247 11.0389 11.0389 11.0684 11.0684 11.3659 11.3659 11.4176 11.4176 11.5311 11.5311 11.5913 11.5913 11.7130 11.7130 11.8438 11.8438 11.8925 11.8925 11.9732 11.9734 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5452 ( 16993 PWs) bands (ev): -39.7676 -39.7676 -39.7676 -39.7676 -39.4360 -39.4360 -39.4293 -39.4293 -39.4292 -39.4292 -39.4248 -39.4248 -39.3468 -39.3468 -39.3313 -39.3313 -39.3313 -39.3313 -39.3212 -39.3212 -39.0939 -39.0939 -38.9822 -38.9822 -18.7383 -18.7383 -18.7382 -18.7382 -18.4433 -18.4433 -18.4291 -18.4291 -18.4255 -18.4255 -18.4213 -18.4213 -18.3722 -18.3722 -18.3528 -18.3528 -18.3448 -18.3448 -18.3440 -18.3440 -18.2601 -18.2601 -18.2599 -18.2599 -18.1887 -18.1887 -18.1878 -18.1878 -18.1629 -18.1629 -18.1113 -18.1113 -17.9748 -17.9748 -17.9472 -17.9472 -17.9456 -17.9456 -17.9226 -17.9226 -17.9187 -17.9187 -17.9103 -17.9103 -17.8895 -17.8895 -17.8758 -17.8758 -17.8712 -17.8712 -17.8534 -17.8534 -17.8479 -17.8479 -17.8406 -17.8406 -17.7720 -17.7720 -17.7649 -17.7649 -17.7490 -17.7490 -17.7474 -17.7474 -17.6088 -17.6088 -17.5226 -17.5226 -17.4990 -17.4990 -17.3225 -17.3225 -1.2061 -1.2061 -0.9631 -0.9631 -0.6613 -0.6613 -0.6201 -0.6201 -0.4790 -0.4790 -0.4248 -0.4248 -0.3475 -0.3475 -0.2450 -0.2450 5.5918 5.5918 5.6185 5.6185 5.7707 5.7707 5.9119 5.9119 6.2908 6.2908 6.2991 6.2991 6.5534 6.5534 6.7769 6.7769 6.9729 6.9729 7.2550 7.2550 7.2977 7.2977 7.3956 7.3956 7.4957 7.4957 7.5581 7.5581 7.6381 7.6381 7.7189 7.7189 7.8503 7.8503 7.8759 7.8759 7.9584 7.9584 8.0768 8.0768 8.2133 8.2133 8.2771 8.2771 8.4125 8.4125 8.4955 8.4955 8.9540 8.9540 9.3498 9.3498 10.1059 10.1059 10.1355 10.1355 10.2425 10.2425 10.3157 10.3157 10.3636 10.3636 10.3977 10.3977 10.5443 10.5443 10.5682 10.5682 10.7792 10.7792 10.8821 10.8821 10.9540 10.9540 11.0527 11.0527 11.1741 11.1741 11.3682 11.3682 11.4749 11.4749 11.5376 11.5376 11.6544 11.6544 11.7000 11.7000 11.8506 11.8507 11.9578 11.9580 11.9757 11.9763 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8503 0.8503 0.0254 0.0254 0.0008 0.0008 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0903 ( 17020 PWs) bands (ev): -39.7661 -39.7661 -39.7661 -39.7661 -39.4322 -39.4322 -39.4274 -39.4274 -39.4274 -39.4274 -39.4230 -39.4230 -39.3405 -39.3405 -39.3296 -39.3296 -39.3296 -39.3296 -39.3197 -39.3197 -39.0944 -39.0944 -38.9855 -38.9855 -18.7465 -18.7465 -18.7464 -18.7464 -18.4466 -18.4466 -18.4450 -18.4450 -18.4400 -18.4400 -18.4228 -18.4228 -18.3874 -18.3874 -18.3758 -18.3758 -18.3634 -18.3634 -18.3388 -18.3388 -18.2707 -18.2707 -18.2704 -18.2704 -18.1916 -18.1916 -18.1874 -18.1874 -18.1837 -18.1837 -18.1588 -18.1588 -17.9969 -17.9969 -17.9593 -17.9593 -17.9574 -17.9574 -17.9389 -17.9389 -17.9232 -17.9232 -17.9063 -17.9063 -17.8877 -17.8877 -17.8668 -17.8668 -17.8612 -17.8612 -17.8542 -17.8542 -17.8457 -17.8457 -17.8365 -17.8365 -17.7883 -17.7883 -17.7617 -17.7617 -17.7612 -17.7612 -17.7319 -17.7319 -17.6150 -17.6150 -17.5329 -17.5329 -17.5075 -17.5075 -17.3205 -17.3205 -0.6081 -0.6081 -0.4734 -0.4734 -0.3467 -0.3467 -0.3196 -0.3196 -0.2438 -0.2438 -0.2329 -0.2329 -0.2018 -0.2018 -0.1880 -0.1880 5.4925 5.4925 5.7220 5.7220 5.7907 5.7907 5.8790 5.8790 5.9713 5.9713 6.0722 6.0722 6.2652 6.2652 6.5049 6.5049 6.6876 6.6876 6.7578 6.7578 6.8080 6.8080 7.1480 7.1480 7.2235 7.2235 7.3006 7.3006 7.3723 7.3723 7.4415 7.4415 7.5377 7.5377 7.6441 7.6441 7.7308 7.7308 7.7953 7.7953 7.8561 7.8561 7.9578 7.9578 8.1040 8.1040 8.1498 8.1498 9.4668 9.4668 9.6136 9.6136 9.6977 9.6977 9.7492 9.7492 9.8295 9.8295 10.0820 10.0820 10.1544 10.1544 10.2374 10.2374 10.3037 10.3037 10.5182 10.5182 10.6161 10.6161 10.7463 10.7463 10.7658 10.7658 10.9718 10.9718 11.1364 11.1364 11.2839 11.2839 11.5844 11.5844 11.8654 11.8654 11.9329 11.9329 12.0818 12.0818 12.1719 12.1720 12.2103 12.2103 12.3329 12.3333 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.8920 0.8920 0.0592 0.0592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16994 PWs) bands (ev): -39.7685 -39.7685 -39.7685 -39.7685 -39.4383 -39.4383 -39.4304 -39.4304 -39.4303 -39.4303 -39.4259 -39.4259 -39.3506 -39.3506 -39.3323 -39.3323 -39.3323 -39.3323 -39.3222 -39.3222 -39.0936 -39.0936 -38.9803 -38.9803 -18.7336 -18.7336 -18.7335 -18.7335 -18.4414 -18.4414 -18.4244 -18.4244 -18.4210 -18.4210 -18.4137 -18.4137 -18.3689 -18.3689 -18.3478 -18.3478 -18.3353 -18.3353 -18.3286 -18.3286 -18.2535 -18.2535 -18.2531 -18.2531 -18.1879 -18.1879 -18.1872 -18.1872 -18.1524 -18.1524 -18.0935 -18.0935 -17.9546 -17.9546 -17.9396 -17.9396 -17.9381 -17.9381 -17.9205 -17.9205 -17.8985 -17.8985 -17.8978 -17.8978 -17.8903 -17.8903 -17.8751 -17.8751 -17.8684 -17.8684 -17.8602 -17.8602 -17.8531 -17.8531 -17.8414 -17.8414 -17.7713 -17.7713 -17.7629 -17.7629 -17.7566 -17.7566 -17.7545 -17.7545 -17.6063 -17.6063 -17.5191 -17.5191 -17.4930 -17.4930 -17.3224 -17.3224 -1.3814 -1.3814 -1.1453 -1.1453 -1.0786 -1.0786 -0.9025 -0.9025 -0.5031 -0.5031 -0.4452 -0.4452 -0.4434 -0.4434 -0.3112 -0.3112 5.2048 5.2048 5.3464 5.3464 5.5949 5.5949 5.6925 5.6925 5.8727 5.8727 6.3506 6.3506 6.6516 6.6516 6.7784 6.7784 7.1178 7.1178 7.1770 7.1770 7.5209 7.5209 7.5969 7.5969 8.0781 8.0781 8.1517 8.1517 8.2399 8.2399 8.3096 8.3096 8.3719 8.3719 8.5179 8.5179 8.5502 8.5502 8.5938 8.5938 8.6782 8.6782 8.7634 8.7634 8.8103 8.8103 8.9353 8.9353 9.2361 9.2361 9.3874 9.3874 9.8496 9.8496 10.0069 10.0069 10.1164 10.1164 10.2343 10.2343 10.3477 10.3477 10.5002 10.5002 10.6931 10.6931 10.7652 10.7652 10.8211 10.8211 10.8525 10.8525 11.0834 11.0834 11.1494 11.1494 11.2107 11.2107 11.2677 11.2677 11.3560 11.3560 11.5133 11.5133 11.5630 11.5630 11.6941 11.6941 11.6995 11.6995 11.7892 11.7892 11.8357 11.8357 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9118 0.9118 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5452 ( 16991 PWs) bands (ev): -39.7676 -39.7676 -39.7676 -39.7676 -39.4360 -39.4360 -39.4292 -39.4292 -39.4292 -39.4292 -39.4248 -39.4248 -39.3468 -39.3468 -39.3313 -39.3313 -39.3313 -39.3313 -39.3213 -39.3213 -39.0939 -39.0939 -38.9822 -38.9822 -18.7383 -18.7383 -18.7382 -18.7382 -18.4433 -18.4433 -18.4292 -18.4292 -18.4253 -18.4253 -18.4216 -18.4216 -18.3716 -18.3716 -18.3530 -18.3530 -18.3448 -18.3448 -18.3442 -18.3442 -18.2600 -18.2600 -18.2598 -18.2598 -18.1884 -18.1884 -18.1877 -18.1877 -18.1630 -18.1630 -18.1116 -18.1116 -17.9740 -17.9740 -17.9472 -17.9472 -17.9459 -17.9459 -17.9248 -17.9248 -17.9199 -17.9199 -17.9066 -17.9066 -17.8924 -17.8924 -17.8728 -17.8728 -17.8696 -17.8696 -17.8535 -17.8535 -17.8486 -17.8486 -17.8424 -17.8424 -17.7715 -17.7715 -17.7653 -17.7653 -17.7490 -17.7490 -17.7472 -17.7472 -17.6088 -17.6088 -17.5227 -17.5227 -17.4990 -17.4990 -17.3224 -17.3224 -1.1211 -1.1211 -0.9273 -0.9273 -0.8528 -0.8528 -0.7167 -0.7167 -0.4107 -0.4107 -0.3378 -0.3378 -0.3263 -0.3263 -0.2538 -0.2538 5.5659 5.5659 5.6778 5.6778 5.8357 5.8357 5.9813 5.9813 6.0726 6.0726 6.3969 6.3969 6.6442 6.6442 6.7703 6.7703 6.9812 6.9812 7.1209 7.1209 7.2262 7.2262 7.3845 7.3845 7.4464 7.4464 7.5358 7.5358 7.6086 7.6086 7.7142 7.7142 7.8206 7.8206 7.9244 7.9244 7.9992 7.9992 8.1269 8.1269 8.2034 8.2034 8.2974 8.2974 8.3802 8.3802 8.4840 8.4840 8.9585 8.9585 9.3860 9.3860 10.1281 10.1281 10.1749 10.1749 10.2716 10.2716 10.2870 10.2870 10.3706 10.3706 10.5008 10.5008 10.5769 10.5769 10.6085 10.6085 10.8022 10.8022 10.8549 10.8549 10.9227 10.9227 11.0193 11.0193 11.2384 11.2384 11.2900 11.2900 11.4395 11.4395 11.5361 11.5361 11.5712 11.5712 11.7132 11.7132 11.7845 11.7845 11.8851 11.8851 12.0215 12.0216 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.4002 0.4002 0.1772 0.1772 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0903 ( 17019 PWs) bands (ev): -39.7661 -39.7661 -39.7661 -39.7661 -39.4322 -39.4322 -39.4274 -39.4274 -39.4274 -39.4274 -39.4230 -39.4230 -39.3406 -39.3406 -39.3296 -39.3296 -39.3296 -39.3296 -39.3197 -39.3197 -39.0944 -39.0944 -38.9855 -38.9855 -18.7465 -18.7465 -18.7464 -18.7464 -18.4464 -18.4464 -18.4443 -18.4443 -18.4401 -18.4401 -18.4238 -18.4238 -18.3876 -18.3876 -18.3761 -18.3761 -18.3632 -18.3632 -18.3382 -18.3382 -18.2707 -18.2707 -18.2703 -18.2703 -18.1904 -18.1904 -18.1881 -18.1881 -18.1850 -18.1850 -18.1583 -18.1583 -17.9973 -17.9973 -17.9589 -17.9589 -17.9566 -17.9566 -17.9395 -17.9395 -17.9243 -17.9243 -17.9046 -17.9046 -17.8840 -17.8840 -17.8713 -17.8713 -17.8600 -17.8600 -17.8556 -17.8556 -17.8469 -17.8469 -17.8354 -17.8354 -17.7879 -17.7879 -17.7617 -17.7617 -17.7610 -17.7610 -17.7322 -17.7322 -17.6150 -17.6150 -17.5329 -17.5329 -17.5075 -17.5075 -17.3205 -17.3205 -0.5582 -0.5582 -0.4586 -0.4586 -0.4063 -0.4063 -0.3535 -0.3535 -0.2746 -0.2746 -0.2033 -0.2033 -0.1881 -0.1881 -0.1766 -0.1766 5.5816 5.5816 5.6132 5.6132 5.8264 5.8264 5.8885 5.8885 6.0363 6.0363 6.1182 6.1182 6.4102 6.4102 6.4691 6.4691 6.5659 6.5659 6.6669 6.6669 6.7986 6.7986 7.0888 7.0888 7.1052 7.1052 7.3270 7.3270 7.3946 7.3946 7.4440 7.4440 7.5077 7.5077 7.7161 7.7161 7.7827 7.7827 7.8163 7.8163 7.8534 7.8534 7.9402 7.9402 8.0159 8.0159 8.1625 8.1625 9.4699 9.4699 9.6216 9.6216 9.7227 9.7227 9.8005 9.8005 9.8758 9.8758 10.0990 10.0990 10.2361 10.2361 10.2952 10.2952 10.3014 10.3014 10.4118 10.4118 10.5914 10.5914 10.6735 10.6735 10.8599 10.8599 10.8747 10.8747 11.0930 11.0930 11.1211 11.1211 11.7238 11.7238 11.9816 11.9816 12.0291 12.0291 12.1145 12.1145 12.1476 12.1476 12.2831 12.2832 12.3236 12.3237 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9008 0.9008 0.1050 0.1050 0.0696 0.0696 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.2661 ev ! total energy = -1339.92308665 Ry Harris-Foulkes estimate = -1339.92308665 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -458.07336441 Ry hartree contribution = 281.97352527 Ry xc contribution = -303.12000441 Ry ewald contribution = -860.70196445 Ry smearing contrib. (-TS) = -0.00127865 Ry convergence has been achieved in 20 iterations Writing output data file Sc3As2.save init_run : 13.37s CPU 9.51s WALL ( 1 calls) electrons : 718.40s CPU 563.66s WALL ( 1 calls) Called by init_run: wfcinit : 11.14s CPU 8.14s WALL ( 1 calls) potinit : 0.41s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 566.85s CPU 484.09s WALL ( 20 calls) sum_band : 135.00s CPU 70.13s WALL ( 20 calls) v_of_rho : 1.11s CPU 0.58s WALL ( 21 calls) v_h : 0.08s CPU 0.05s WALL ( 21 calls) v_xc : 1.03s CPU 0.53s WALL ( 21 calls) newd : 14.09s CPU 8.08s WALL ( 21 calls) mix_rho : 1.06s CPU 0.55s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.88s CPU 0.45s WALL ( 369 calls) cegterg : 554.62s CPU 477.71s WALL ( 180 calls) Called by sum_band: sum_band:bec : 9.96s CPU 5.06s WALL ( 180 calls) addusdens : 4.32s CPU 2.82s WALL ( 20 calls) Called by *egterg: h_psi : 339.13s CPU 260.87s WALL ( 1358 calls) s_psi : 17.55s CPU 17.48s WALL ( 1358 calls) g_psi : 0.18s CPU 0.19s WALL ( 1169 calls) cdiaghg : 167.25s CPU 167.65s WALL ( 1349 calls) cegterg:over : 14.50s CPU 14.63s WALL ( 1169 calls) cegterg:upda : 11.16s CPU 11.12s WALL ( 1169 calls) cegterg:last : 4.62s CPU 4.64s WALL ( 198 calls) cdiaghg:chol : 5.38s CPU 5.48s WALL ( 1349 calls) cdiaghg:inve : 4.83s CPU 4.70s WALL ( 1349 calls) cdiaghg:para : 10.26s CPU 10.63s WALL ( 2698 calls) Called by h_psi: h_psi:vloc : 307.26s CPU 228.99s WALL ( 1358 calls) h_psi:vnl : 31.31s CPU 31.45s WALL ( 1358 calls) add_vuspsi : 15.18s CPU 15.28s WALL ( 1358 calls) General routines calbec : 30.96s CPU 23.74s WALL ( 1538 calls) fft : 3.44s CPU 1.80s WALL ( 635 calls) ffts : 0.58s CPU 0.29s WALL ( 164 calls) fftw : 397.98s CPU 273.50s WALL ( 474120 calls) interpolate : 1.30s CPU 0.67s WALL ( 164 calls) Parallel routines fft_scatter : 263.46s CPU 200.83s WALL ( 474919 calls) PWSCF : 12m23.48s CPU 9m48.05s WALL This run was terminated on: 15:57:18 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=