Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:39:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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 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 k-point group (pool) 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 65 33 9 3253 1167 179 Max 66 34 10 3260 1184 184 Sum 2371 1189 349 117189 42317 6557 bravais-lattice index = 14 lattice parameter (alat) = 9.2370 a.u. unit-cell volume = 860.9800 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 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)= 9.236981 celldm(2)= 1.000000 celldm(3)= 1.261457 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.261457 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.792734 ) PseudoPot. # 1 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 PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e 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 1135 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 Sc 11.00 44.95590 Sc( 1.00) Al 3.00 26.98150 Al( 1.00) 12 Sym. Ops., with inversion, found (note: 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1981836), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3963672), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1981836), wk = 0.0416667 k( 6) = ( 0.0000000 0.1924501 -0.3963672), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1981836), wk = 0.0416667 k( 9) = ( 0.0000000 0.3849002 -0.3963672), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1981836), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3963672), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1981836), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.3963672), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1981836), wk = 0.0833333 k( 18) = ( 0.1666667 0.4811252 -0.3963672), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1981836), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.3963672), wk = 0.0138889 k( 22) = ( 0.0000000 0.1924501 -0.1981836), wk = 0.0416667 k( 23) = ( 0.0000000 0.3849002 -0.1981836), wk = 0.0416667 k( 24) = ( -0.1666667 0.4811252 -0.1981836), wk = 0.0833333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0416667 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0833333 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 22) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0416667 k( 23) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0416667 k( 24) = ( -0.1666667 0.5000000 -0.2500000), wk = 0.0833333 Dense grid: 117189 G-vectors FFT dimensions: ( 60, 60, 75) Smooth grid: 42317 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 304, 60) NL pseudopotentials 0.47 Mb ( 152, 204) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 3256) G-vector shells 0.01 Mb ( 1445) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.11 Mb ( 304, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.37 Mb ( 204, 2, 60) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 49.98522, renormalised to 50.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 57.3 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 5.0 total cpu time spent up to now is 14.1 secs total energy = -401.75307486 Ry Harris-Foulkes estimate = -401.81160231 Ry estimated scf accuracy < 0.10008195 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 5.0 total cpu time spent up to now is 19.5 secs total energy = -401.76481226 Ry Harris-Foulkes estimate = -401.80117187 Ry estimated scf accuracy < 0.06557588 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 4.3 total cpu time spent up to now is 24.0 secs total energy = -401.77941862 Ry Harris-Foulkes estimate = -401.78508332 Ry estimated scf accuracy < 0.01240236 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-05, avg # of iterations = 6.8 total cpu time spent up to now is 30.1 secs total energy = -401.78250567 Ry Harris-Foulkes estimate = -401.78577809 Ry estimated scf accuracy < 0.00940811 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-05, avg # of iterations = 1.1 total cpu time spent up to now is 33.3 secs total energy = -401.78264353 Ry Harris-Foulkes estimate = -401.78323972 Ry estimated scf accuracy < 0.00153144 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-06, avg # of iterations = 7.9 total cpu time spent up to now is 40.5 secs total energy = -401.78431983 Ry Harris-Foulkes estimate = -401.78491443 Ry estimated scf accuracy < 0.00637317 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-06, avg # of iterations = 1.4 total cpu time spent up to now is 43.7 secs total energy = -401.78393315 Ry Harris-Foulkes estimate = -401.78450287 Ry estimated scf accuracy < 0.00366794 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-06, avg # of iterations = 5.4 total cpu time spent up to now is 48.0 secs total energy = -401.78404149 Ry Harris-Foulkes estimate = -401.78412652 Ry estimated scf accuracy < 0.00101567 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-06, avg # of iterations = 5.1 total cpu time spent up to now is 52.1 secs total energy = -401.78408715 Ry Harris-Foulkes estimate = -401.78411166 Ry estimated scf accuracy < 0.00048478 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.70E-07, avg # of iterations = 2.7 total cpu time spent up to now is 55.6 secs total energy = -401.78399961 Ry Harris-Foulkes estimate = -401.78410467 Ry estimated scf accuracy < 0.00035410 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-07, avg # of iterations = 7.1 total cpu time spent up to now is 60.9 secs total energy = -401.78411148 Ry Harris-Foulkes estimate = -401.78412065 Ry estimated scf accuracy < 0.00015775 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-07, avg # of iterations = 4.3 total cpu time spent up to now is 64.7 secs total energy = -401.78408511 Ry Harris-Foulkes estimate = -401.78411780 Ry estimated scf accuracy < 0.00012018 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-07, avg # of iterations = 5.6 total cpu time spent up to now is 69.2 secs total energy = -401.78410668 Ry Harris-Foulkes estimate = -401.78410908 Ry estimated scf accuracy < 0.00000970 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 7.1 total cpu time spent up to now is 75.0 secs total energy = -401.78411122 Ry Harris-Foulkes estimate = -401.78411180 Ry estimated scf accuracy < 0.00000502 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 2.1 total cpu time spent up to now is 78.4 secs total energy = -401.78411091 Ry Harris-Foulkes estimate = -401.78411137 Ry estimated scf accuracy < 0.00000196 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-09, avg # of iterations = 5.5 total cpu time spent up to now is 83.0 secs total energy = -401.78411134 Ry Harris-Foulkes estimate = -401.78411142 Ry estimated scf accuracy < 0.00000043 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-10, avg # of iterations = 4.0 total cpu time spent up to now is 86.8 secs total energy = -401.78411137 Ry Harris-Foulkes estimate = -401.78411139 Ry estimated scf accuracy < 0.00000010 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 6.1 total cpu time spent up to now is 92.0 secs total energy = -401.78411140 Ry Harris-Foulkes estimate = -401.78411141 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-11, avg # of iterations = 5.3 total cpu time spent up to now is 96.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5295 PWs) bands (ev): -40.4230 -40.4230 -40.3693 -40.3693 -40.3342 -40.3342 -40.3216 -40.3216 -19.4219 -19.4219 -19.4152 -19.4152 -19.3286 -19.3286 -19.2294 -19.2294 -18.9749 -18.9749 -18.9418 -18.9418 -18.8427 -18.8427 -18.8369 -18.8369 -18.8238 -18.8238 -18.8096 -18.8096 -18.7359 -18.7359 -18.6691 -18.6691 2.0115 2.0115 4.7548 4.7548 6.3813 6.3813 7.3469 7.3469 7.3521 7.3521 8.4627 8.4627 8.4749 8.4749 8.4806 8.4806 8.7686 8.7686 8.7707 8.7707 9.0773 9.0773 9.0909 9.0909 10.9576 10.9592 11.1072 11.1110 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 0.9847 0.9847 0.9595 0.9595 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1982 ( 5330 PWs) bands (ev): -40.4162 -40.4162 -40.3792 -40.3792 -40.3303 -40.3303 -40.3224 -40.3224 -19.4176 -19.4176 -19.4088 -19.4088 -19.3138 -19.3138 -19.2406 -19.2406 -18.9633 -18.9633 -18.9231 -18.9231 -18.8870 -18.8870 -18.8355 -18.8355 -18.7996 -18.7996 -18.7974 -18.7974 -18.7432 -18.7432 -18.7034 -18.7034 2.2715 2.2715 4.0363 4.0363 7.0415 7.0415 7.4238 7.4238 7.4297 7.4297 8.0636 8.0636 8.0713 8.0713 8.5638 8.5638 9.0997 9.0997 9.1026 9.1026 9.1365 9.1365 9.1481 9.1481 10.6651 10.6651 11.0873 11.0874 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 0.9255 0.9255 0.9094 0.9094 0.4528 0.4528 0.2617 0.2617 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3964 ( 5318 PWs) bands (ev): -40.3989 -40.3989 -40.3989 -40.3989 -40.3252 -40.3252 -40.3252 -40.3252 -19.4092 -19.4092 -19.4092 -19.4092 -19.2738 -19.2738 -19.2738 -19.2738 -18.9312 -18.9312 -18.9312 -18.9312 -18.8747 -18.8747 -18.8746 -18.8746 -18.7648 -18.7648 -18.7648 -18.7648 -18.7642 -18.7642 -18.7641 -18.7641 3.0036 3.0036 3.0036 3.0036 7.6621 7.6621 7.6621 7.6621 7.6690 7.6690 7.6690 7.6690 8.0611 8.0611 8.0611 8.0611 9.2299 9.2300 9.2300 9.2301 9.2368 9.2368 9.2369 9.2370 10.6102 10.6102 10.6102 10.6102 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 0.0009 0.0009 0.0009 0.0009 0.0005 0.0005 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 5316 PWs) bands (ev): -40.4201 -40.4201 -40.3693 -40.3693 -40.3343 -40.3343 -40.3243 -40.3243 -19.4199 -19.4199 -19.4136 -19.4136 -19.3360 -19.3360 -19.2437 -19.2437 -18.9662 -18.9662 -18.9427 -18.9427 -18.8613 -18.8613 -18.8318 -18.8318 -18.8130 -18.8130 -18.7883 -18.7883 -18.7441 -18.7441 -18.6736 -18.6736 2.2573 2.2573 4.7426 4.7426 6.5440 6.5440 7.2530 7.2530 7.5025 7.5025 7.6379 7.6379 8.5209 8.5209 8.6474 8.6474 8.7804 8.7804 8.8788 8.8788 9.1430 9.1430 9.1585 9.1585 10.9574 10.9574 10.9758 10.9758 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 0.3402 0.3402 0.1418 0.1418 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1982 ( 5299 PWs) bands (ev): -40.4135 -40.4135 -40.3784 -40.3784 -40.3312 -40.3312 -40.3250 -40.3250 -19.4107 -19.4107 -19.4100 -19.4100 -19.3230 -19.3230 -19.2545 -19.2545 -18.9558 -18.9558 -18.9302 -18.9302 -18.8756 -18.8756 -18.8363 -18.8363 -18.8122 -18.8122 -18.7722 -18.7722 -18.7533 -18.7533 -18.7031 -18.7031 2.5101 2.5101 4.1705 4.1705 6.6886 6.6886 7.5145 7.5145 7.5709 7.5709 7.7391 7.7391 8.1609 8.1609 8.3995 8.3995 8.9602 8.9602 9.1400 9.1400 9.2496 9.2496 9.3909 9.3909 10.7214 10.7214 10.9166 10.9166 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 0.3913 0.3913 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.3964 ( 5330 PWs) bands (ev): -40.3969 -40.3969 -40.3969 -40.3969 -40.3272 -40.3272 -40.3271 -40.3271 -19.4053 -19.4053 -19.4052 -19.4052 -19.2863 -19.2863 -19.2862 -19.2862 -18.9310 -18.9310 -18.9310 -18.9310 -18.8650 -18.8650 -18.8650 -18.8650 -18.7890 -18.7890 -18.7890 -18.7890 -18.7435 -18.7435 -18.7435 -18.7435 3.2156 3.2156 3.2156 3.2156 7.1340 7.1340 7.1340 7.1340 7.7873 7.7873 7.7874 7.7874 8.2052 8.2052 8.2052 8.2052 9.2608 9.2608 9.2609 9.2609 9.3067 9.3067 9.3068 9.3068 10.7935 10.7935 10.7935 10.7936 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 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 5318 PWs) bands (ev): -40.4137 -40.4137 -40.3692 -40.3692 -40.3347 -40.3347 -40.3303 -40.3303 -19.4293 -19.4293 -19.3941 -19.3941 -19.3440 -19.3440 -19.2804 -19.2804 -18.9683 -18.9683 -18.9221 -18.9221 -18.8702 -18.8702 -18.8211 -18.8211 -18.8005 -18.8005 -18.7871 -18.7871 -18.7454 -18.7454 -18.6798 -18.6798 2.9402 2.9402 4.5897 4.5897 6.3266 6.3266 6.9969 6.9969 7.5488 7.5488 7.9008 7.9008 8.2893 8.2893 8.5735 8.5735 8.5854 8.5854 9.1586 9.1586 9.3279 9.3279 9.6688 9.6688 10.4692 10.4694 10.6118 10.6151 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 0.1403 0.1403 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1982 ( 5288 PWs) bands (ev): -40.4076 -40.4076 -40.3765 -40.3765 -40.3333 -40.3333 -40.3305 -40.3305 -19.4127 -19.4127 -19.3921 -19.3921 -19.3379 -19.3379 -19.2890 -19.2890 -18.9548 -18.9548 -18.9196 -18.9196 -18.8710 -18.8710 -18.8320 -18.8320 -18.8052 -18.8052 -18.7746 -18.7746 -18.7503 -18.7503 -18.7049 -18.7049 3.1693 3.1693 4.4157 4.4157 6.0940 6.0940 6.7497 6.7497 7.9022 7.9022 7.9355 7.9355 8.2167 8.2167 8.3437 8.3437 8.7859 8.7859 9.2535 9.2535 9.5452 9.5452 9.8520 9.8520 10.1593 10.1593 10.5930 10.5932 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3964 ( 5310 PWs) bands (ev): -40.3925 -40.3925 -40.3925 -40.3925 -40.3315 -40.3315 -40.3315 -40.3315 -19.3938 -19.3938 -19.3937 -19.3937 -19.3140 -19.3140 -19.3140 -19.3140 -18.9264 -18.9264 -18.9264 -18.9264 -18.8601 -18.8601 -18.8600 -18.8600 -18.7913 -18.7913 -18.7913 -18.7913 -18.7381 -18.7381 -18.7380 -18.7380 3.7784 3.7784 3.7784 3.7784 6.2977 6.2977 6.2977 6.2977 8.0710 8.0710 8.0710 8.0710 8.1220 8.1220 8.1220 8.1220 9.2953 9.2953 9.2953 9.2953 9.4975 9.4975 9.4976 9.4977 10.5084 10.5084 10.5085 10.5085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5272 PWs) bands (ev): -40.4101 -40.4101 -40.3692 -40.3692 -40.3356 -40.3356 -40.3329 -40.3329 -19.4339 -19.4339 -19.3849 -19.3849 -19.3239 -19.3239 -19.3213 -19.3213 -18.9717 -18.9717 -18.9129 -18.9129 -18.8501 -18.8501 -18.8336 -18.8336 -18.7977 -18.7977 -18.7953 -18.7953 -18.7391 -18.7391 -18.6809 -18.6809 3.6947 3.6947 4.1152 4.1152 5.8124 5.8124 7.4771 7.4771 7.8633 7.8633 8.0200 8.0200 8.0441 8.0441 8.2630 8.2630 8.4601 8.4601 9.3657 9.3657 9.5152 9.5153 9.9747 9.9748 10.2384 10.2384 10.3609 10.3643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1982 ( 5280 PWs) bands (ev): -40.4043 -40.4043 -40.3755 -40.3755 -40.3349 -40.3349 -40.3332 -40.3332 -19.4133 -19.4133 -19.3817 -19.3817 -19.3302 -19.3302 -19.3227 -19.3227 -18.9571 -18.9571 -18.9116 -18.9116 -18.8606 -18.8606 -18.8422 -18.8422 -18.7987 -18.7987 -18.7756 -18.7756 -18.7488 -18.7488 -18.7055 -18.7055 3.8712 3.8712 4.2450 4.2450 5.6831 5.6831 6.5838 6.5838 7.5870 7.5870 8.2373 8.2373 8.3610 8.3610 8.5110 8.5110 8.6664 8.6664 9.3403 9.3403 9.6823 9.6823 9.9867 9.9868 10.0719 10.0719 10.1100 10.1100 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3964 ( 5296 PWs) bands (ev): -40.3901 -40.3901 -40.3900 -40.3900 -40.3339 -40.3339 -40.3339 -40.3339 -19.3837 -19.3837 -19.3837 -19.3837 -19.3320 -19.3320 -19.3320 -19.3320 -18.9224 -18.9224 -18.9223 -18.9223 -18.8650 -18.8650 -18.8650 -18.8650 -18.7800 -18.7800 -18.7800 -18.7800 -18.7424 -18.7424 -18.7423 -18.7423 4.2399 4.2399 4.2399 4.2399 5.7476 5.7476 5.7476 5.7476 8.0037 8.0037 8.0037 8.0037 8.2433 8.2433 8.2433 8.2433 9.3205 9.3206 9.3206 9.3206 9.6402 9.6402 9.6403 9.6403 10.2696 10.2696 10.2697 10.2697 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 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 = 0.1667 0.2887-0.0000 ( 5295 PWs) bands (ev): -40.4154 -40.4154 -40.3692 -40.3692 -40.3345 -40.3345 -40.3288 -40.3288 -19.4268 -19.4268 -19.3984 -19.3984 -19.3447 -19.3447 -19.2693 -19.2693 -18.9639 -18.9639 -18.9320 -18.9320 -18.8712 -18.8712 -18.8229 -18.8229 -18.7997 -18.7997 -18.7848 -18.7848 -18.7464 -18.7464 -18.6796 -18.6796 2.7223 2.7223 4.6754 4.6754 6.8500 6.8500 6.8591 6.8591 7.1108 7.1108 7.7177 7.7177 8.4656 8.4656 8.5069 8.5069 8.9756 8.9756 9.0630 9.0630 9.1018 9.1018 9.5452 9.5452 10.5606 10.5606 10.6602 10.6605 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 0.9946 0.9946 0.9138 0.9138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1982 ( 5305 PWs) bands (ev): -40.4091 -40.4091 -40.3770 -40.3770 -40.3327 -40.3327 -40.3291 -40.3291 -19.4124 -19.4124 -19.3968 -19.3968 -19.3357 -19.3357 -19.2788 -19.2788 -18.9520 -18.9520 -18.9253 -18.9253 -18.8732 -18.8732 -18.8341 -18.8341 -18.8039 -18.8039 -18.7754 -18.7754 -18.7500 -18.7500 -18.7051 -18.7051 2.9600 2.9600 4.3711 4.3711 6.3822 6.3822 6.8964 6.8964 7.6396 7.6396 7.8863 7.8863 8.1984 8.1984 8.2568 8.2568 9.0272 9.0272 9.2159 9.2159 9.3589 9.3589 9.7655 9.7656 10.3438 10.3438 10.5701 10.5702 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 0.9996 0.9996 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.3964 ( 5306 PWs) bands (ev): -40.3937 -40.3937 -40.3936 -40.3936 -40.3303 -40.3303 -40.3303 -40.3303 -19.3997 -19.3997 -19.3952 -19.3952 -19.3064 -19.3064 -19.3062 -19.3062 -18.9347 -18.9347 -18.9176 -18.9176 -18.8632 -18.8632 -18.8609 -18.8609 -18.7966 -18.7966 -18.7866 -18.7866 -18.7492 -18.7492 -18.7289 -18.7289 3.6058 3.6058 3.6063 3.6063 6.6056 6.6056 6.6068 6.6068 7.7528 7.7528 7.7535 7.7535 8.2587 8.2587 8.2610 8.2610 9.3341 9.3341 9.3373 9.3373 9.4341 9.4341 9.4361 9.4361 10.6117 10.6117 10.6122 10.6122 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 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 = 0.1667 0.4811-0.0000 ( 5289 PWs) bands (ev): -40.4101 -40.4101 -40.3692 -40.3692 -40.3351 -40.3351 -40.3334 -40.3334 -19.4334 -19.4334 -19.3784 -19.3784 -19.3432 -19.3432 -19.3096 -19.3096 -18.9652 -18.9652 -18.9222 -18.9222 -18.8596 -18.8596 -18.8221 -18.8221 -18.8011 -18.8011 -18.7890 -18.7890 -18.7366 -18.7366 -18.6851 -18.6851 3.5126 3.5126 4.3753 4.3753 6.0059 6.0059 7.1774 7.1774 7.4203 7.4203 7.7082 7.7082 8.0997 8.0997 8.7373 8.7373 8.9221 8.9221 8.9713 8.9713 9.5215 9.5215 9.8252 9.8252 10.3097 10.3097 10.4449 10.4451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1982 ( 5287 PWs) bands (ev): -40.4043 -40.4043 -40.3754 -40.3754 -40.3346 -40.3346 -40.3335 -40.3335 -19.4137 -19.4137 -19.3776 -19.3776 -19.3420 -19.3420 -19.3150 -19.3150 -18.9514 -18.9514 -18.9163 -18.9163 -18.8676 -18.8676 -18.8378 -18.8378 -18.7955 -18.7955 -18.7807 -18.7807 -18.7413 -18.7413 -18.7093 -18.7093 3.7122 3.7122 4.4181 4.4181 5.9641 5.9641 6.5613 6.5613 7.2113 7.2113 7.9211 7.9211 8.2356 8.2356 8.4268 8.4268 9.1119 9.1119 9.3346 9.3346 9.6449 9.6449 9.9301 9.9301 10.1366 10.1366 10.2275 10.2275 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 0.8353 0.8353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.3964 ( 5270 PWs) bands (ev): -40.3901 -40.3901 -40.3900 -40.3900 -40.3339 -40.3339 -40.3339 -40.3339 -19.3904 -19.3904 -19.3789 -19.3789 -19.3322 -19.3322 -19.3298 -19.3298 -18.9288 -18.9288 -18.9033 -18.9033 -18.8817 -18.8817 -18.8611 -18.8611 -18.7833 -18.7833 -18.7754 -18.7754 -18.7573 -18.7573 -18.7282 -18.7282 4.1812 4.1812 4.1827 4.1827 6.0337 6.0337 6.0356 6.0356 7.4008 7.4008 7.4025 7.4025 8.4172 8.4172 8.4186 8.4186 9.4521 9.4522 9.4571 9.4571 9.6490 9.6490 9.6514 9.6514 10.2218 10.2219 10.2257 10.2257 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 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 0.5774-0.0000 ( 5322 PWs) bands (ev): -40.4082 -40.4082 -40.3692 -40.3692 -40.3352 -40.3352 -40.3352 -40.3352 -19.4352 -19.4352 -19.3555 -19.3555 -19.3462 -19.3462 -19.3367 -19.3367 -18.9579 -18.9579 -18.9308 -18.9308 -18.8474 -18.8474 -18.8340 -18.8340 -18.7986 -18.7986 -18.7848 -18.7848 -18.7299 -18.7299 -18.6913 -18.6913 4.0926 4.0926 4.0933 4.0933 5.7926 5.7926 7.1569 7.1569 7.1573 7.1573 8.0152 8.0152 8.0224 8.0224 8.2476 8.2476 8.9555 8.9555 9.3143 9.3143 9.7394 9.7394 9.7395 9.7395 10.4359 10.4359 10.5899 10.5908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1982 ( 5298 PWs) bands (ev): -40.4025 -40.4025 -40.3749 -40.3749 -40.3352 -40.3352 -40.3352 -40.3352 -19.4144 -19.4144 -19.3599 -19.3599 -19.3466 -19.3466 -19.3357 -19.3357 -18.9431 -18.9431 -18.9234 -18.9234 -18.8559 -18.8559 -18.8503 -18.8503 -18.7882 -18.7882 -18.7855 -18.7855 -18.7284 -18.7284 -18.7188 -18.7188 4.2334 4.2334 4.2347 4.2347 6.0408 6.0408 6.6282 6.6282 6.6336 6.6336 7.5844 7.5844 8.3448 8.3448 8.3460 8.3460 9.3580 9.3580 9.3689 9.3689 9.7463 9.7463 9.7463 9.7463 10.3903 10.3904 10.4019 10.4019 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 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 0.5774-0.3964 ( 5274 PWs) bands (ev): -40.3888 -40.3888 -40.3887 -40.3887 -40.3352 -40.3352 -40.3352 -40.3352 -19.3885 -19.3885 -19.3657 -19.3657 -19.3471 -19.3471 -19.3379 -19.3379 -18.9136 -18.9136 -18.9098 -18.9098 -18.8835 -18.8835 -18.8666 -18.8666 -18.7868 -18.7868 -18.7630 -18.7630 -18.7628 -18.7628 -18.7271 -18.7271 4.4132 4.4132 4.4157 4.4157 6.1996 6.1996 6.2076 6.2076 6.6996 6.6996 6.7084 6.7084 8.5356 8.5356 8.5372 8.5372 9.4717 9.4717 9.4787 9.4788 9.7577 9.7577 9.7597 9.7597 10.2375 10.2375 10.2502 10.2502 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 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 0.1925-0.1982 ( 5299 PWs) bands (ev): -40.4135 -40.4135 -40.3784 -40.3784 -40.3312 -40.3312 -40.3250 -40.3250 -19.4107 -19.4107 -19.4099 -19.4099 -19.3230 -19.3230 -19.2545 -19.2545 -18.9558 -18.9558 -18.9302 -18.9302 -18.8756 -18.8756 -18.8363 -18.8363 -18.8122 -18.8122 -18.7722 -18.7722 -18.7533 -18.7533 -18.7031 -18.7031 2.5101 2.5101 4.1705 4.1705 6.6886 6.6886 7.5145 7.5145 7.5709 7.5709 7.7390 7.7390 8.1609 8.1609 8.3995 8.3995 8.9602 8.9602 9.1400 9.1400 9.2495 9.2496 9.3909 9.3909 10.7214 10.7214 10.9166 10.9166 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 0.3908 0.3908 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1982 ( 5288 PWs) bands (ev): -40.4076 -40.4076 -40.3765 -40.3765 -40.3333 -40.3333 -40.3305 -40.3305 -19.4127 -19.4127 -19.3920 -19.3920 -19.3380 -19.3380 -19.2890 -19.2890 -18.9548 -18.9548 -18.9196 -18.9196 -18.8711 -18.8711 -18.8320 -18.8320 -18.8052 -18.8052 -18.7746 -18.7746 -18.7503 -18.7503 -18.7049 -18.7049 3.1693 3.1693 4.4157 4.4157 6.0940 6.0940 6.7497 6.7497 7.9022 7.9022 7.9355 7.9355 8.2167 8.2167 8.3437 8.3437 8.7859 8.7859 9.2536 9.2536 9.5452 9.5453 9.8520 9.8520 10.1593 10.1593 10.5930 10.5931 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1982 ( 5287 PWs) bands (ev): -40.4043 -40.4043 -40.3754 -40.3754 -40.3346 -40.3346 -40.3335 -40.3335 -19.4137 -19.4137 -19.3776 -19.3776 -19.3420 -19.3420 -19.3150 -19.3150 -18.9514 -18.9514 -18.9163 -18.9163 -18.8676 -18.8676 -18.8378 -18.8378 -18.7955 -18.7955 -18.7807 -18.7807 -18.7413 -18.7413 -18.7093 -18.7093 3.7122 3.7122 4.4181 4.4181 5.9641 5.9641 6.5613 6.5613 7.2113 7.2113 7.9211 7.9211 8.2356 8.2356 8.4268 8.4268 9.1119 9.1119 9.3346 9.3346 9.6449 9.6449 9.9301 9.9301 10.1366 10.1367 10.2276 10.2276 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 0.8354 0.8354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.1340 ev ! total energy = -401.78411140 Ry Harris-Foulkes estimate = -401.78411141 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -165.14023585 Ry hartree contribution = 93.75678208 Ry xc contribution = -75.09243259 Ry ewald contribution = -255.30775704 Ry smearing contrib. (-TS) = -0.00046800 Ry convergence has been achieved in 19 iterations Writing output data file Sc2Al.save init_run : 2.08s CPU 2.20s WALL ( 1 calls) electrons : 91.29s CPU 92.48s WALL ( 1 calls) Called by init_run: wfcinit : 1.56s CPU 1.61s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 75.30s CPU 76.32s WALL ( 20 calls) sum_band : 13.36s CPU 13.48s WALL ( 20 calls) v_of_rho : 0.15s CPU 0.14s WALL ( 20 calls) v_h : 0.02s CPU 0.01s WALL ( 20 calls) v_xc : 0.13s CPU 0.13s WALL ( 20 calls) newd : 2.44s CPU 2.47s WALL ( 20 calls) mix_rho : 0.09s CPU 0.09s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.22s WALL ( 984 calls) cegterg : 71.12s CPU 72.04s WALL ( 480 calls) Called by sum_band: sum_band:bec : 2.92s CPU 3.12s WALL ( 480 calls) addusdens : 1.84s CPU 1.84s WALL ( 20 calls) Called by *egterg: h_psi : 42.74s CPU 43.33s WALL ( 2775 calls) s_psi : 3.35s CPU 3.43s WALL ( 2775 calls) g_psi : 0.10s CPU 0.09s WALL ( 2271 calls) cdiaghg : 19.81s CPU 19.73s WALL ( 2727 calls) cegterg:over : 2.29s CPU 2.26s WALL ( 2271 calls) cegterg:upda : 2.04s CPU 2.26s WALL ( 2271 calls) cegterg:last : 0.70s CPU 0.71s WALL ( 514 calls) cdiaghg:chol : 1.04s CPU 1.16s WALL ( 2727 calls) cdiaghg:inve : 0.77s CPU 0.73s WALL ( 2727 calls) cdiaghg:para : 1.21s CPU 1.22s WALL ( 5454 calls) Called by h_psi: h_psi:vloc : 34.92s CPU 35.77s WALL ( 2775 calls) h_psi:vnl : 7.74s CPU 7.42s WALL ( 2775 calls) add_vuspsi : 3.94s CPU 3.94s WALL ( 2775 calls) General routines calbec : 4.95s CPU 4.65s WALL ( 3255 calls) fft : 0.24s CPU 0.27s WALL ( 614 calls) ffts : 0.04s CPU 0.03s WALL ( 160 calls) fftw : 37.97s CPU 38.82s WALL ( 374744 calls) interpolate : 0.11s CPU 0.11s WALL ( 160 calls) Parallel routines fft_scatter : 12.26s CPU 12.70s WALL ( 375518 calls) PWSCF : 1m36.45s CPU 1m38.78s WALL This run was terminated on: 19:41:22 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=