Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:27:36 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 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 94 94 26 4952 4952 716 Max 95 95 27 4959 4959 722 Sum 3413 3413 941 178419 178419 25873 bravais-lattice index = 14 lattice parameter (alat) = 8.7362 a.u. unit-cell volume = 1263.6041 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 8.736203 celldm(2)= 1.363833 celldm(3)= 1.389574 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 1.363833 0.000000 ) a(3) = ( 0.000000 0.000000 1.389574 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.733228 -0.000000 ) b(3) = ( 0.000000 0.000000 0.719645 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 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 O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) Al 3.00 26.98150 Al( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6947869 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6819165 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] 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 ) ( 0.6819165 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6947869 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6947869 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6819165 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.6819165 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6947869 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1799113), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.3598225), wk = 0.0104167 k( 4) = ( 0.0000000 0.1833069 -0.0000000), wk = 0.0208333 k( 5) = ( 0.0000000 0.1833069 0.1799113), wk = 0.0416667 k( 6) = ( 0.0000000 0.1833069 -0.3598225), wk = 0.0208333 k( 7) = ( 0.0000000 -0.3666138 0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 -0.3666138 0.1799113), wk = 0.0208333 k( 9) = ( 0.0000000 -0.3666138 -0.3598225), wk = 0.0104167 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.1666667 -0.0000000 0.1799113), wk = 0.0416667 k( 12) = ( 0.1666667 -0.0000000 -0.3598225), wk = 0.0208333 k( 13) = ( 0.1666667 0.1833069 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1833069 0.1799113), wk = 0.0833333 k( 15) = ( 0.1666667 0.1833069 -0.3598225), wk = 0.0416667 k( 16) = ( 0.1666667 -0.3666138 0.0000000), wk = 0.0208333 k( 17) = ( 0.1666667 -0.3666138 0.1799113), wk = 0.0416667 k( 18) = ( 0.1666667 -0.3666138 -0.3598225), wk = 0.0208333 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.3333333 -0.0000000 0.1799113), wk = 0.0416667 k( 21) = ( 0.3333333 -0.0000000 -0.3598225), wk = 0.0208333 k( 22) = ( 0.3333333 0.1833069 -0.0000000), wk = 0.0416667 k( 23) = ( 0.3333333 0.1833069 0.1799113), wk = 0.0833333 k( 24) = ( 0.3333333 0.1833069 -0.3598225), wk = 0.0416667 k( 25) = ( 0.3333333 -0.3666138 0.0000000), wk = 0.0208333 k( 26) = ( 0.3333333 -0.3666138 0.1799113), wk = 0.0416667 k( 27) = ( 0.3333333 -0.3666138 -0.3598225), wk = 0.0208333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 29) = ( -0.5000000 0.0000000 0.1799113), wk = 0.0208333 k( 30) = ( -0.5000000 0.0000000 -0.3598225), wk = 0.0104167 k( 31) = ( -0.5000000 0.1833069 0.0000000), wk = 0.0208333 k( 32) = ( -0.5000000 0.1833069 0.1799113), wk = 0.0416667 k( 33) = ( -0.5000000 0.1833069 -0.3598225), wk = 0.0208333 k( 34) = ( -0.5000000 -0.3666138 0.0000000), wk = 0.0104167 k( 35) = ( -0.5000000 -0.3666138 0.1799113), wk = 0.0208333 k( 36) = ( -0.5000000 -0.3666138 -0.3598225), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 10) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0208333 k( 11) = ( 0.1666667 -0.0000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2500000 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.2500000 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0208333 k( 17) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0416667 k( 18) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0208333 k( 19) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0208333 k( 20) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0416667 k( 21) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0208333 k( 22) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0416667 k( 23) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0833333 k( 24) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0416667 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0208333 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0416667 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0208333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 29) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0208333 k( 30) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0104167 k( 31) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0208333 k( 32) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0416667 k( 33) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0208333 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0208333 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 178419 G-vectors FFT dimensions: ( 60, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.93 Mb ( 1264, 100) NL pseudopotentials 3.09 Mb ( 632, 320) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 4959) G-vector shells 0.02 Mb ( 2527) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.71 Mb ( 1264, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.98 Mb ( 320, 2, 100) Arrays for rho mixing 1.76 Mb ( 14400, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 83.94938, renormalised to 84.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 16.7 secs per-process dynamical memory: 121.7 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 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 43.7 secs total energy = -417.49848489 Ry Harris-Foulkes estimate = -420.84917891 Ry estimated scf accuracy < 4.57972272 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-03, avg # of iterations = 3.2 total cpu time spent up to now is 77.8 secs total energy = -418.56628898 Ry Harris-Foulkes estimate = -421.31341194 Ry estimated scf accuracy < 6.04312133 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-03, avg # of iterations = 2.3 total cpu time spent up to now is 101.3 secs total energy = -418.72411764 Ry Harris-Foulkes estimate = -419.14278974 Ry estimated scf accuracy < 0.69988992 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.33E-04, avg # of iterations = 3.5 total cpu time spent up to now is 137.2 secs total energy = -419.71449118 Ry Harris-Foulkes estimate = -420.22370506 Ry estimated scf accuracy < 1.72893653 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.33E-04, avg # of iterations = 1.0 total cpu time spent up to now is 158.8 secs total energy = -419.64538615 Ry Harris-Foulkes estimate = -419.76445268 Ry estimated scf accuracy < 0.68189796 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-04, avg # of iterations = 3.0 total cpu time spent up to now is 186.7 secs total energy = -419.75697678 Ry Harris-Foulkes estimate = -419.75887572 Ry estimated scf accuracy < 0.08155216 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-05, avg # of iterations = 1.0 total cpu time spent up to now is 208.4 secs total energy = -419.73533087 Ry Harris-Foulkes estimate = -419.75872591 Ry estimated scf accuracy < 0.07605623 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-05, avg # of iterations = 1.1 total cpu time spent up to now is 230.0 secs total energy = -419.73362853 Ry Harris-Foulkes estimate = -419.73921967 Ry estimated scf accuracy < 0.02150444 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-05, avg # of iterations = 3.5 total cpu time spent up to now is 260.1 secs total energy = -419.74053100 Ry Harris-Foulkes estimate = -419.74048423 Ry estimated scf accuracy < 0.00023519 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-07, avg # of iterations = 4.2 total cpu time spent up to now is 297.2 secs total energy = -419.74064588 Ry Harris-Foulkes estimate = -419.74068516 Ry estimated scf accuracy < 0.00049360 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-07, avg # of iterations = 1.0 total cpu time spent up to now is 318.9 secs total energy = -419.74056592 Ry Harris-Foulkes estimate = -419.74064794 Ry estimated scf accuracy < 0.00037979 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-07, avg # of iterations = 1.2 total cpu time spent up to now is 340.7 secs total energy = -419.74056584 Ry Harris-Foulkes estimate = -419.74057857 Ry estimated scf accuracy < 0.00015190 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-07, avg # of iterations = 1.3 total cpu time spent up to now is 362.6 secs total energy = -419.74057448 Ry Harris-Foulkes estimate = -419.74057113 Ry estimated scf accuracy < 0.00010918 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-07, avg # of iterations = 1.3 total cpu time spent up to now is 384.5 secs total energy = -419.74055989 Ry Harris-Foulkes estimate = -419.74057813 Ry estimated scf accuracy < 0.00009263 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 2.4 total cpu time spent up to now is 408.4 secs total energy = -419.74055893 Ry Harris-Foulkes estimate = -419.74056674 Ry estimated scf accuracy < 0.00003077 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-08, avg # of iterations = 3.0 total cpu time spent up to now is 436.4 secs total energy = -419.74056683 Ry Harris-Foulkes estimate = -419.74056431 Ry estimated scf accuracy < 0.00000467 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-09, avg # of iterations = 3.4 total cpu time spent up to now is 462.4 secs total energy = -419.74057262 Ry Harris-Foulkes estimate = -419.74056761 Ry estimated scf accuracy < 0.00001282 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-09, avg # of iterations = 4.0 total cpu time spent up to now is 494.8 secs total energy = -419.74057908 Ry Harris-Foulkes estimate = -419.74057458 Ry estimated scf accuracy < 0.00003907 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-09, avg # of iterations = 1.9 total cpu time spent up to now is 517.6 secs total energy = -419.74058128 Ry Harris-Foulkes estimate = -419.74057928 Ry estimated scf accuracy < 0.00005038 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-09, avg # of iterations = 2.0 total cpu time spent up to now is 541.2 secs total energy = -419.74058118 Ry Harris-Foulkes estimate = -419.74058156 Ry estimated scf accuracy < 0.00006269 Ry iteration # 21 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-09, avg # of iterations = 1.0 total cpu time spent up to now is 563.4 secs total energy = -419.74057155 Ry Harris-Foulkes estimate = -419.74058120 Ry estimated scf accuracy < 0.00006187 Ry iteration # 22 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-09, avg # of iterations = 2.6 total cpu time spent up to now is 587.0 secs total energy = -419.74055406 Ry Harris-Foulkes estimate = -419.74057202 Ry estimated scf accuracy < 0.00004000 Ry iteration # 23 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-09, avg # of iterations = 3.9 total cpu time spent up to now is 623.1 secs total energy = -419.74056330 Ry Harris-Foulkes estimate = -419.74056339 Ry estimated scf accuracy < 0.00000020 Ry iteration # 24 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-10, avg # of iterations = 3.8 total cpu time spent up to now is 650.0 secs total energy = -419.74056334 Ry Harris-Foulkes estimate = -419.74056334 Ry estimated scf accuracy < 0.00000002 Ry iteration # 25 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 4.0 total cpu time spent up to now is 688.9 secs total energy = -419.74056341 Ry Harris-Foulkes estimate = -419.74056341 Ry estimated scf accuracy < 0.00000021 Ry iteration # 26 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 1.0 total cpu time spent up to now is 710.6 secs total energy = -419.74056339 Ry Harris-Foulkes estimate = -419.74056341 Ry estimated scf accuracy < 0.00000023 Ry iteration # 27 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 1.0 total cpu time spent up to now is 732.2 secs total energy = -419.74056336 Ry Harris-Foulkes estimate = -419.74056339 Ry estimated scf accuracy < 0.00000018 Ry iteration # 28 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 3.4 total cpu time spent up to now is 765.5 secs total energy = -419.74056340 Ry Harris-Foulkes estimate = -419.74056337 Ry estimated scf accuracy < 0.00000007 Ry iteration # 29 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 3.1 total cpu time spent up to now is 798.7 secs total energy = -419.74056328 Ry Harris-Foulkes estimate = -419.74056341 Ry estimated scf accuracy < 0.00000024 Ry iteration # 30 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 4.0 total cpu time spent up to now is 838.0 secs total energy = -419.74056335 Ry Harris-Foulkes estimate = -419.74056336 Ry estimated scf accuracy < 0.00000003 Ry iteration # 31 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 3.3 total cpu time spent up to now is 863.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22301 PWs) bands (ev): -40.2755 -40.2755 -40.2661 -40.2661 -39.9165 -39.9165 -39.8833 -39.8833 -39.8650 -39.8650 -39.8551 -39.8551 -39.8500 -39.8500 -39.8243 -39.8243 -39.7990 -39.7990 -39.7907 -39.7907 -13.7116 -13.7116 -13.5748 -13.5748 -13.0907 -13.0907 -12.9987 -12.9987 -12.9743 -12.9743 -12.9527 -12.9527 -12.9351 -12.9351 -12.9332 -12.9332 -1.0300 -1.0300 -0.9616 -0.9616 -0.1762 -0.1762 -0.0844 -0.0844 -0.0804 -0.0804 0.1772 0.1772 0.6141 0.6141 0.7066 0.7066 0.7171 0.7171 0.8757 0.8757 0.9540 0.9540 0.9661 0.9661 1.4028 1.4028 1.4074 1.4074 1.4215 1.4215 1.6151 1.6151 1.6326 1.6326 1.9846 1.9846 2.1669 2.1669 2.2675 2.2675 2.3063 2.3063 2.4504 2.4504 2.4635 2.4635 2.4942 2.4942 7.4890 7.4890 8.6504 8.6504 8.6920 8.6920 9.0483 9.0483 9.9264 9.9264 10.6613 10.6613 10.9817 10.9817 11.0942 11.0942 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 0.0000 0.0000 0.0000 0.0000 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 0.1799 ( 22307 PWs) bands (ev): -40.2741 -40.2741 -40.2675 -40.2675 -39.9116 -39.9116 -39.8813 -39.8813 -39.8768 -39.8768 -39.8690 -39.8690 -39.8286 -39.8286 -39.8193 -39.8193 -39.8019 -39.8019 -39.7954 -39.7954 -13.6970 -13.6970 -13.6021 -13.6021 -13.0689 -13.0689 -13.0054 -13.0054 -12.9683 -12.9683 -12.9512 -12.9512 -12.9396 -12.9396 -12.9382 -12.9382 -0.9869 -0.9869 -0.9274 -0.9274 -0.1774 -0.1774 -0.0211 -0.0211 0.1699 0.1699 0.1774 0.1774 0.4087 0.4087 0.6526 0.6526 0.7345 0.7345 0.8367 0.8367 0.8437 0.8437 0.8848 0.8848 1.3484 1.3484 1.3936 1.3936 1.5249 1.5249 1.5965 1.5965 1.6690 1.6690 1.8972 1.8972 2.2105 2.2105 2.2350 2.2350 2.2605 2.2605 2.3718 2.3718 2.4893 2.4893 2.5086 2.5086 7.7822 7.7822 9.0180 9.0180 9.0262 9.0262 9.2826 9.2826 9.3847 9.3847 10.4182 10.4182 10.6706 10.6706 10.9047 10.9047 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.3598 ( 22276 PWs) bands (ev): -40.2708 -40.2708 -40.2708 -40.2708 -39.8975 -39.8975 -39.8975 -39.8975 -39.8760 -39.8760 -39.8760 -39.8760 -39.8097 -39.8097 -39.8097 -39.8097 -39.8087 -39.8087 -39.8087 -39.8087 -13.6556 -13.6556 -13.6556 -13.6556 -13.0299 -13.0299 -13.0299 -13.0299 -12.9539 -12.9539 -12.9539 -12.9539 -12.9457 -12.9457 -12.9457 -12.9457 -0.9148 -0.9148 -0.9148 -0.9148 0.0382 0.0382 0.0382 0.0382 0.1109 0.1109 0.1109 0.1109 0.5260 0.5260 0.5260 0.5260 0.7484 0.7484 0.7484 0.7484 0.7672 0.7672 0.7672 0.7672 1.4415 1.4415 1.4415 1.4415 1.4774 1.4774 1.4774 1.4774 1.7382 1.7382 1.7382 1.7382 2.2339 2.2339 2.2339 2.2339 2.2733 2.2733 2.2733 2.2733 2.5179 2.5179 2.5179 2.5179 8.5057 8.5057 8.5057 8.5057 9.8211 9.8211 9.8211 9.8211 9.8334 9.8334 9.8334 9.8334 9.9852 9.9852 9.9852 9.9852 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 0.0000 0.0000 0.0000 0.0000 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 0.1833-0.0000 ( 22296 PWs) bands (ev): -40.2738 -40.2738 -40.2672 -40.2672 -39.9148 -39.9148 -39.8936 -39.8936 -39.8637 -39.8637 -39.8567 -39.8567 -39.8411 -39.8411 -39.8253 -39.8253 -39.7977 -39.7977 -39.7918 -39.7918 -13.6886 -13.6886 -13.5903 -13.5903 -13.0774 -13.0774 -13.0123 -13.0123 -12.9877 -12.9877 -12.9551 -12.9551 -12.9389 -12.9389 -12.9242 -12.9242 -1.0054 -1.0054 -0.9431 -0.9431 -0.1737 -0.1737 0.0137 0.0137 0.0614 0.0614 0.1175 0.1175 0.5524 0.5524 0.7285 0.7285 0.7346 0.7346 0.9335 0.9335 0.9441 0.9441 1.0842 1.0842 1.2319 1.2319 1.3534 1.3534 1.5419 1.5419 1.6265 1.6265 1.8112 1.8112 2.0551 2.0551 2.0754 2.0754 2.0944 2.0944 2.2052 2.2052 2.2899 2.2899 2.3131 2.3131 2.3432 2.3432 7.8750 7.8750 8.8392 8.8392 9.0833 9.0833 9.3284 9.3284 9.6717 9.6717 10.0292 10.0292 10.7211 10.7211 10.7923 10.7923 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 0.0000 0.0000 0.0000 0.0000 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 0.1833 0.1799 ( 22288 PWs) bands (ev): -40.2728 -40.2728 -40.2681 -40.2681 -39.9111 -39.9111 -39.8946 -39.8946 -39.8681 -39.8681 -39.8676 -39.8676 -39.8265 -39.8265 -39.8198 -39.8198 -39.8008 -39.8008 -39.7962 -39.7962 -13.6781 -13.6781 -13.6095 -13.6095 -13.0668 -13.0668 -13.0226 -13.0226 -12.9789 -12.9789 -12.9549 -12.9549 -12.9369 -12.9369 -12.9265 -12.9265 -0.9539 -0.9539 -0.8998 -0.8998 -0.0969 -0.0969 -0.0076 -0.0076 0.0681 0.0681 0.3218 0.3218 0.4801 0.4801 0.5676 0.5676 0.7102 0.7102 0.8515 0.8515 0.9228 0.9228 0.9726 0.9726 1.2353 1.2353 1.4013 1.4013 1.6303 1.6303 1.6429 1.6429 1.6870 1.6870 1.9191 1.9191 2.1215 2.1215 2.1607 2.1607 2.1869 2.1869 2.2818 2.2818 2.2959 2.2959 2.3265 2.3265 8.0930 8.0930 9.0382 9.0382 9.3075 9.3075 9.3858 9.3858 9.6158 9.6158 9.8401 9.8401 10.6201 10.6201 10.8220 10.8220 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 0.0000 0.0000 0.0000 0.0000 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 0.1833-0.3598 ( 22316 PWs) bands (ev): -40.2705 -40.2705 -40.2705 -40.2705 -39.9018 -39.9018 -39.9018 -39.9018 -39.8727 -39.8727 -39.8727 -39.8727 -39.8105 -39.8105 -39.8105 -39.8105 -39.8074 -39.8074 -39.8074 -39.8074 -13.6480 -13.6480 -13.6480 -13.6480 -13.0444 -13.0444 -13.0444 -13.0444 -12.9632 -12.9632 -12.9624 -12.9624 -12.9322 -12.9322 -12.9314 -12.9314 -0.8736 -0.8736 -0.8731 -0.8731 0.0155 0.0155 0.0205 0.0205 0.1656 0.1656 0.1695 0.1695 0.5211 0.5211 0.5216 0.5216 0.7874 0.7874 0.7893 0.7893 0.8038 0.8038 0.8074 0.8074 1.3731 1.3731 1.3735 1.3735 1.6099 1.6099 1.6104 1.6104 1.7231 1.7231 1.7334 1.7334 2.1014 2.1014 2.1078 2.1078 2.2581 2.2581 2.2681 2.2681 2.3250 2.3250 2.3273 2.3273 8.6416 8.6416 8.6419 8.6419 9.4549 9.4549 9.4554 9.4554 10.1196 10.1196 10.1202 10.1202 10.2778 10.2778 10.2793 10.2793 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3666 0.0000 ( 22326 PWs) bands (ev): -40.2702 -40.2702 -40.2702 -40.2702 -39.9074 -39.9074 -39.9074 -39.9074 -39.8602 -39.8602 -39.8602 -39.8602 -39.8303 -39.8303 -39.8303 -39.8303 -39.7947 -39.7947 -39.7947 -39.7947 -13.6359 -13.6359 -13.6359 -13.6359 -13.0451 -13.0451 -13.0451 -13.0451 -12.9822 -12.9822 -12.9822 -12.9822 -12.9260 -12.9260 -12.9260 -12.9260 -0.9513 -0.9513 -0.9513 -0.9513 -0.0921 -0.0921 -0.0921 -0.0921 0.2658 0.2658 0.2658 0.2658 0.4765 0.4765 0.4765 0.4765 0.9471 0.9471 0.9471 0.9471 1.0076 1.0076 1.0076 1.0076 1.4866 1.4866 1.4866 1.4866 1.4946 1.4946 1.4946 1.4946 1.8856 1.8856 1.8856 1.8856 2.0387 2.0387 2.0387 2.0387 2.0501 2.0501 2.0501 2.0501 2.2415 2.2415 2.2415 2.2415 8.7630 8.7630 8.7630 8.7630 9.3879 9.3879 9.3879 9.3879 9.9007 9.9007 9.9007 9.9007 10.0411 10.0411 10.0411 10.0411 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3666 0.1799 ( 22260 PWs) bands (ev): -40.2701 -40.2701 -40.2701 -40.2701 -39.9064 -39.9064 -39.9064 -39.9064 -39.8657 -39.8657 -39.8657 -39.8657 -39.8223 -39.8223 -39.8223 -39.8223 -39.7983 -39.7983 -39.7983 -39.7983 -13.6380 -13.6380 -13.6380 -13.6380 -13.0537 -13.0537 -13.0537 -13.0537 -12.9700 -12.9700 -12.9699 -12.9699 -12.9274 -12.9274 -12.9273 -12.9273 -0.8946 -0.8946 -0.8945 -0.8945 -0.0355 -0.0355 -0.0339 -0.0339 0.1989 0.1989 0.2076 0.2076 0.5500 0.5500 0.5586 0.5586 0.7967 0.7967 0.8024 0.8024 1.0831 1.0831 1.0900 1.0900 1.2279 1.2279 1.2323 1.2323 1.6666 1.6666 1.6712 1.6712 1.8793 1.8793 1.8969 1.8969 2.0066 2.0066 2.0120 2.0120 2.0424 2.0424 2.0484 2.0484 2.2213 2.2213 2.2287 2.2287 8.7897 8.7897 8.7904 8.7904 9.3141 9.3141 9.3147 9.3147 10.0381 10.0381 10.0386 10.0386 10.3163 10.3163 10.3175 10.3175 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3666-0.3598 ( 22280 PWs) bands (ev): -40.2701 -40.2701 -40.2701 -40.2701 -39.9052 -39.9052 -39.9052 -39.9052 -39.8701 -39.8701 -39.8701 -39.8701 -39.8109 -39.8109 -39.8109 -39.8109 -39.8064 -39.8064 -39.8064 -39.8064 -13.6401 -13.6401 -13.6401 -13.6401 -13.0602 -13.0602 -13.0602 -13.0602 -12.9592 -12.9592 -12.9592 -12.9592 -12.9292 -12.9292 -12.9292 -12.9292 -0.8280 -0.8280 -0.8280 -0.8280 -0.0175 -0.0175 -0.0175 -0.0175 0.2989 0.2989 0.2989 0.2989 0.3862 0.3862 0.3862 0.3862 0.8359 0.8359 0.8359 0.8359 1.0356 1.0356 1.0356 1.0356 1.2299 1.2299 1.2299 1.2299 1.6524 1.6524 1.6524 1.6524 1.8066 1.8066 1.8066 1.8066 2.0221 2.0221 2.0221 2.0221 2.0467 2.0467 2.0467 2.0467 2.2439 2.2439 2.2439 2.2439 8.8137 8.8137 8.8137 8.8137 9.2606 9.2606 9.2606 9.2606 10.2528 10.2528 10.2528 10.2528 10.5324 10.5324 10.5324 10.5324 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 22280 PWs) bands (ev): -40.2748 -40.2748 -40.2666 -40.2666 -39.9130 -39.9130 -39.8802 -39.8802 -39.8614 -39.8614 -39.8535 -39.8535 -39.8517 -39.8517 -39.8275 -39.8275 -39.8026 -39.8026 -39.7942 -39.7942 -13.7016 -13.7016 -13.5802 -13.5802 -13.0904 -13.0904 -12.9971 -12.9971 -12.9736 -12.9736 -12.9519 -12.9519 -12.9361 -12.9361 -12.9328 -12.9328 -1.1437 -1.1437 -1.0460 -1.0460 -0.2458 -0.2458 -0.2270 -0.2270 -0.1275 -0.1275 0.2635 0.2635 0.6132 0.6132 0.6523 0.6523 0.7541 0.7541 0.9307 0.9307 1.0345 1.0345 1.1382 1.1382 1.1561 1.1561 1.3851 1.3851 1.5490 1.5490 1.5972 1.5972 1.8950 1.8950 1.9974 1.9974 2.0078 2.0078 2.1760 2.1760 2.2900 2.2900 2.4085 2.4085 2.4603 2.4603 2.5689 2.5689 7.7903 7.7903 8.7759 8.7759 8.9900 8.9900 9.3727 9.3727 10.1287 10.1287 10.7480 10.7480 11.1772 11.1772 11.3121 11.3121 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1799 ( 22305 PWs) bands (ev): -40.2736 -40.2736 -40.2678 -40.2678 -39.9083 -39.9083 -39.8783 -39.8783 -39.8754 -39.8754 -39.8656 -39.8656 -39.8301 -39.8301 -39.8224 -39.8224 -39.8054 -39.8054 -39.7986 -39.7986 -13.6887 -13.6887 -13.6044 -13.6044 -13.0702 -13.0702 -13.0054 -13.0054 -12.9676 -12.9676 -12.9498 -12.9498 -12.9391 -12.9391 -12.9380 -12.9380 -1.0782 -1.0782 -0.9974 -0.9974 -0.2432 -0.2432 -0.1753 -0.1753 0.0152 0.0152 0.1895 0.1895 0.4701 0.4701 0.6135 0.6135 0.6856 0.6856 0.9285 0.9285 0.9908 0.9908 1.0807 1.0807 1.2229 1.2229 1.2944 1.2944 1.6221 1.6221 1.7107 1.7107 1.7546 1.7546 1.8025 1.8025 2.1864 2.1864 2.2060 2.2060 2.2549 2.2549 2.3730 2.3730 2.4608 2.4608 2.5624 2.5624 8.0490 8.0490 9.0974 9.0974 9.2943 9.2943 9.4536 9.4536 9.7786 9.7786 10.5587 10.5587 10.8641 10.8641 11.0724 11.0724 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.3598 ( 22282 PWs) bands (ev): -40.2707 -40.2707 -40.2707 -40.2707 -39.8950 -39.8950 -39.8950 -39.8950 -39.8729 -39.8729 -39.8729 -39.8729 -39.8130 -39.8130 -39.8130 -39.8130 -39.8112 -39.8112 -39.8112 -39.8112 -13.6519 -13.6519 -13.6519 -13.6519 -13.0323 -13.0323 -13.0323 -13.0323 -12.9533 -12.9533 -12.9533 -12.9533 -12.9440 -12.9440 -12.9440 -12.9440 -0.9728 -0.9728 -0.9728 -0.9728 -0.1045 -0.1045 -0.1045 -0.1045 0.0036 0.0036 0.0036 0.0036 0.4818 0.4818 0.4818 0.4818 0.8170 0.8170 0.8170 0.8170 0.9804 0.9804 0.9804 0.9804 1.3174 1.3174 1.3174 1.3174 1.5078 1.5078 1.5078 1.5078 1.8284 1.8284 1.8284 1.8284 2.2433 2.2433 2.2433 2.2433 2.2569 2.2569 2.2569 2.2569 2.5295 2.5295 2.5295 2.5295 8.6910 8.6910 8.6910 8.6910 10.0286 10.0286 10.0286 10.0286 10.0603 10.0603 10.0603 10.0603 10.1789 10.1789 10.1789 10.1789 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 0.0000 0.0000 0.0000 0.0000 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 0.1833-0.0000 ( 22309 PWs) bands (ev): -40.2733 -40.2733 -40.2675 -40.2675 -39.9116 -39.9116 -39.8913 -39.8913 -39.8601 -39.8601 -39.8532 -39.8532 -39.8438 -39.8438 -39.8283 -39.8283 -39.8013 -39.8013 -39.7953 -39.7953 -13.6800 -13.6800 -13.5926 -13.5926 -13.0770 -13.0770 -13.0109 -13.0109 -12.9876 -12.9876 -12.9589 -12.9589 -12.9391 -12.9391 -12.9215 -12.9215 -1.0987 -1.0987 -1.0204 -1.0204 -0.2429 -0.2429 -0.1338 -0.1338 -0.0417 -0.0417 0.2321 0.2321 0.5154 0.5154 0.6470 0.6470 0.7732 0.7732 1.0010 1.0010 1.1157 1.1157 1.1239 1.1239 1.1568 1.1568 1.3992 1.3992 1.6005 1.6005 1.6072 1.6072 1.8280 1.8280 1.8446 1.8446 2.1140 2.1140 2.1267 2.1267 2.2452 2.2452 2.2819 2.2819 2.3672 2.3672 2.3827 2.3827 8.1378 8.1378 9.0251 9.0251 9.2563 9.2563 9.6397 9.6397 9.8621 9.8621 10.1956 10.1956 10.9197 10.9197 11.0291 11.0291 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 0.0000 0.0000 0.0000 0.0000 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 0.1833 0.1799 ( 22288 PWs) bands (ev): -40.2724 -40.2724 -40.2683 -40.2683 -39.9081 -39.9081 -39.8924 -39.8924 -39.8654 -39.8654 -39.8643 -39.8643 -39.8283 -39.8283 -39.8226 -39.8226 -39.8042 -39.8042 -39.7995 -39.7995 -13.6709 -13.6709 -13.6099 -13.6099 -13.0655 -13.0655 -13.0207 -13.0207 -12.9800 -12.9800 -12.9577 -12.9577 -12.9376 -12.9376 -12.9250 -12.9250 -1.0321 -1.0321 -0.9702 -0.9702 -0.1693 -0.1693 -0.1440 -0.1440 0.1019 0.1019 0.1414 0.1414 0.4591 0.4591 0.5248 0.5248 0.7730 0.7730 0.9334 0.9334 1.0022 1.0022 1.1014 1.1014 1.1903 1.1903 1.4127 1.4127 1.5260 1.5260 1.7472 1.7472 1.7824 1.7824 1.8371 1.8371 2.1161 2.1161 2.1521 2.1521 2.2079 2.2079 2.2616 2.2616 2.3406 2.3406 2.3813 2.3813 8.3432 8.3432 9.2711 9.2711 9.3457 9.3457 9.6905 9.6905 9.9002 9.9002 10.0452 10.0452 10.8044 10.8044 11.0222 11.0222 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 0.0000 0.0000 0.0000 0.0000 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 0.1833-0.3598 ( 22294 PWs) bands (ev): -40.2704 -40.2704 -40.2704 -40.2704 -39.8993 -39.8993 -39.8993 -39.8993 -39.8695 -39.8695 -39.8695 -39.8695 -39.8132 -39.8132 -39.8132 -39.8132 -39.8104 -39.8104 -39.8104 -39.8104 -13.6444 -13.6444 -13.6444 -13.6444 -13.0421 -13.0421 -13.0421 -13.0421 -12.9655 -12.9655 -12.9648 -12.9648 -12.9323 -12.9323 -12.9316 -12.9316 -0.9337 -0.9337 -0.9332 -0.9332 -0.0675 -0.0675 -0.0637 -0.0637 0.0521 0.0521 0.0549 0.0549 0.4491 0.4491 0.4494 0.4494 0.7877 0.7877 0.7892 0.7892 1.0050 1.0050 1.0085 1.0085 1.3310 1.3310 1.3336 1.3336 1.5909 1.5909 1.5950 1.5950 1.8258 1.8258 1.8281 1.8281 2.1286 2.1286 2.1329 2.1329 2.2043 2.2043 2.2104 2.2104 2.3756 2.3756 2.3781 2.3781 8.8501 8.8501 8.8504 8.8504 9.6961 9.6961 9.6966 9.6966 10.2983 10.2983 10.2984 10.2984 10.4813 10.4813 10.4821 10.4821 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.3666 0.0000 ( 22306 PWs) bands (ev): -40.2701 -40.2701 -40.2701 -40.2701 -39.9049 -39.9049 -39.9049 -39.9049 -39.8567 -39.8567 -39.8567 -39.8567 -39.8329 -39.8329 -39.8329 -39.8329 -39.7982 -39.7982 -39.7982 -39.7982 -13.6318 -13.6318 -13.6318 -13.6318 -13.0442 -13.0442 -13.0442 -13.0442 -12.9851 -12.9851 -12.9851 -12.9851 -12.9247 -12.9247 -12.9247 -12.9247 -1.0211 -1.0211 -1.0211 -1.0211 -0.1841 -0.1841 -0.1841 -0.1841 0.2000 0.2000 0.2000 0.2000 0.4702 0.4702 0.4702 0.4702 0.9885 0.9885 0.9885 0.9885 1.1629 1.1629 1.1629 1.1629 1.2989 1.2989 1.2989 1.2989 1.4717 1.4717 1.4717 1.4717 1.9831 1.9831 1.9831 1.9831 2.0220 2.0220 2.0220 2.0220 2.1213 2.1213 2.1213 2.1213 2.2730 2.2730 2.2730 2.2730 8.9569 8.9569 8.9569 8.9569 9.5087 9.5087 9.5087 9.5087 10.1524 10.1524 10.1524 10.1524 10.3171 10.3171 10.3171 10.3171 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.3666 0.1799 ( 22314 PWs) bands (ev): -40.2700 -40.2700 -40.2700 -40.2700 -39.9039 -39.9039 -39.9039 -39.9039 -39.8625 -39.8625 -39.8625 -39.8625 -39.8247 -39.8247 -39.8247 -39.8247 -39.8017 -39.8017 -39.8017 -39.8017 -13.6342 -13.6342 -13.6342 -13.6342 -13.0501 -13.0501 -13.0501 -13.0501 -12.9742 -12.9742 -12.9741 -12.9741 -12.9273 -12.9273 -12.9271 -12.9271 -0.9613 -0.9613 -0.9613 -0.9613 -0.1222 -0.1222 -0.1221 -0.1221 0.1785 0.1785 0.1831 0.1831 0.4389 0.4389 0.4431 0.4431 0.8644 0.8644 0.8688 0.8688 1.1309 1.1309 1.1331 1.1331 1.2402 1.2402 1.2446 1.2446 1.6355 1.6355 1.6401 1.6401 1.9277 1.9277 1.9352 1.9352 2.0131 2.0131 2.0192 2.0192 2.0934 2.0934 2.0937 2.0937 2.2545 2.2545 2.2614 2.2614 9.0093 9.0093 9.0102 9.0102 9.5034 9.5034 9.5035 9.5035 10.2473 10.2473 10.2480 10.2480 10.5468 10.5468 10.5479 10.5479 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.3666-0.3598 ( 22332 PWs) bands (ev): -40.2700 -40.2700 -40.2700 -40.2700 -39.9028 -39.9028 -39.9028 -39.9028 -39.8670 -39.8670 -39.8670 -39.8670 -39.8134 -39.8134 -39.8134 -39.8134 -39.8096 -39.8096 -39.8096 -39.8096 -13.6365 -13.6365 -13.6365 -13.6365 -13.0547 -13.0547 -13.0547 -13.0547 -12.9637 -12.9637 -12.9637 -12.9637 -12.9306 -12.9306 -12.9306 -12.9306 -0.8919 -0.8919 -0.8919 -0.8919 -0.0569 -0.0569 -0.0569 -0.0569 0.2027 0.2027 0.2027 0.2027 0.3160 0.3160 0.3160 0.3160 0.8005 0.8005 0.8005 0.8005 1.0940 1.0940 1.0940 1.0940 1.2805 1.2805 1.2805 1.2805 1.7493 1.7493 1.7493 1.7493 1.8210 1.8210 1.8210 1.8210 1.9855 1.9855 1.9855 1.9855 2.0597 2.0597 2.0597 2.0597 2.2869 2.2869 2.2869 2.2869 9.0631 9.0631 9.0631 9.0631 9.4838 9.4838 9.4838 9.4838 10.4290 10.4290 10.4290 10.4290 10.7381 10.7381 10.7381 10.7381 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 22328 PWs) bands (ev): -40.2732 -40.2732 -40.2679 -40.2679 -39.9043 -39.9043 -39.8726 -39.8726 -39.8623 -39.8623 -39.8523 -39.8523 -39.8430 -39.8430 -39.8354 -39.8354 -39.8117 -39.8117 -39.8029 -39.8029 -13.6771 -13.6771 -13.5957 -13.5957 -13.0898 -13.0898 -12.9939 -12.9939 -12.9721 -12.9721 -12.9493 -12.9493 -12.9392 -12.9392 -12.9319 -12.9319 -1.3318 -1.3318 -1.2478 -1.2478 -0.4282 -0.4282 -0.2057 -0.2057 -0.1340 -0.1340 0.2614 0.2614 0.4507 0.4507 0.6280 0.6280 0.8118 0.8118 0.8995 0.8995 0.9842 0.9842 1.2887 1.2887 1.3293 1.3293 1.4556 1.4556 1.4698 1.4698 1.6856 1.6856 1.9240 1.9240 1.9434 1.9434 2.0064 2.0064 2.1889 2.1889 2.2687 2.2687 2.4357 2.4357 2.4603 2.4603 2.5767 2.5767 8.4539 8.4539 9.0293 9.0293 9.6892 9.6892 10.1345 10.1345 10.5835 10.5835 11.0265 11.0265 11.6598 11.6598 11.8837 11.8837 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.1799 ( 22317 PWs) bands (ev): -40.2724 -40.2724 -40.2687 -40.2687 -39.9004 -39.9004 -39.8740 -39.8740 -39.8707 -39.8707 -39.8576 -39.8576 -39.8316 -39.8316 -39.8296 -39.8296 -39.8141 -39.8141 -39.8065 -39.8065 -13.6690 -13.6690 -13.6122 -13.6122 -13.0728 -13.0728 -13.0060 -13.0060 -12.9663 -12.9663 -12.9461 -12.9461 -12.9389 -12.9389 -12.9377 -12.9377 -1.2320 -1.2320 -1.1713 -1.1713 -0.3563 -0.3563 -0.2188 -0.2188 -0.1208 -0.1208 0.1017 0.1017 0.2448 0.2448 0.6032 0.6032 0.7403 0.7403 0.9188 0.9188 1.0688 1.0688 1.2377 1.2377 1.3699 1.3699 1.4782 1.4782 1.5587 1.5587 1.6841 1.6841 1.8371 1.8371 1.9187 1.9187 2.0859 2.0859 2.1798 2.1798 2.2578 2.2578 2.3649 2.3649 2.4855 2.4855 2.5669 2.5669 8.6678 8.6678 9.2892 9.2892 9.9448 9.9448 10.0314 10.0314 10.5061 10.5061 10.9283 10.9283 11.3322 11.3322 11.3364 11.3364 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.3598 ( 22288 PWs) bands (ev): -40.2706 -40.2706 -40.2706 -40.2706 -39.8895 -39.8895 -39.8895 -39.8895 -39.8653 -39.8653 -39.8653 -39.8653 -39.8207 -39.8207 -39.8207 -39.8207 -39.8167 -39.8167 -39.8167 -39.8167 -13.6446 -13.6446 -13.6446 -13.6446 -13.0370 -13.0370 -13.0370 -13.0370 -12.9521 -12.9521 -12.9521 -12.9521 -12.9407 -12.9407 -12.9407 -12.9407 -1.0883 -1.0883 -1.0883 -1.0883 -0.2508 -0.2508 -0.2508 -0.2508 -0.1584 -0.1584 -0.1584 -0.1584 0.3206 0.3206 0.3206 0.3206 0.8851 0.8851 0.8851 0.8851 1.1575 1.1575 1.1575 1.1575 1.4446 1.4446 1.4446 1.4446 1.5865 1.5865 1.5865 1.5865 1.8778 1.8778 1.8778 1.8778 2.2001 2.2001 2.2001 2.2001 2.2327 2.2327 2.2327 2.2327 2.5366 2.5366 2.5366 2.5366 9.1825 9.1825 9.1825 9.1825 10.3009 10.3009 10.3009 10.3009 10.5996 10.5996 10.5996 10.5996 10.8079 10.8079 10.8079 10.8079 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 0.0000 0.0000 0.0000 0.0000 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 0.1833-0.0000 ( 22322 PWs) bands (ev): -40.2721 -40.2721 -40.2683 -40.2683 -39.9038 -39.9038 -39.8865 -39.8865 -39.8511 -39.8511 -39.8495 -39.8495 -39.8445 -39.8445 -39.8355 -39.8355 -39.8103 -39.8103 -39.8041 -39.8041 -13.6595 -13.6595 -13.6006 -13.6006 -13.0760 -13.0760 -13.0081 -13.0081 -12.9857 -12.9857 -12.9676 -12.9676 -12.9385 -12.9385 -12.9176 -12.9176 -1.2703 -1.2703 -1.1797 -1.1797 -0.3536 -0.3536 -0.2457 -0.2457 -0.1335 -0.1335 0.3474 0.3474 0.4290 0.4290 0.4424 0.4424 0.8073 0.8073 1.0119 1.0119 1.0764 1.0764 1.2427 1.2427 1.3742 1.3742 1.3998 1.3998 1.5270 1.5270 1.5649 1.5649 1.8671 1.8671 1.9744 1.9744 2.0330 2.0330 2.1874 2.1874 2.2652 2.2652 2.3162 2.3162 2.4094 2.4094 2.4177 2.4177 8.7388 8.7388 9.3232 9.3232 9.7591 9.7591 10.2358 10.2358 10.3780 10.3780 10.7480 10.7480 11.4202 11.4202 11.6346 11.6346 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 0.0000 0.0000 0.0000 0.0000 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 0.1833 0.1799 ( 22308 PWs) bands (ev): -40.2715 -40.2715 -40.2689 -40.2689 -39.9009 -39.9009 -39.8879 -39.8879 -39.8595 -39.8595 -39.8563 -39.8563 -39.8311 -39.8311 -39.8292 -39.8292 -39.8128 -39.8128 -39.8075 -39.8075 -13.6542 -13.6542 -13.6130 -13.6130 -13.0633 -13.0633 -13.0163 -13.0163 -12.9803 -12.9803 -12.9653 -12.9653 -12.9385 -12.9385 -12.9226 -12.9226 -1.1780 -1.1780 -1.1158 -1.1158 -0.3027 -0.3027 -0.2145 -0.2145 -0.0531 -0.0531 0.1133 0.1133 0.2646 0.2646 0.4973 0.4973 0.7719 0.7719 0.8429 0.8429 1.1040 1.1040 1.2619 1.2619 1.3872 1.3872 1.4551 1.4551 1.5521 1.5521 1.7188 1.7188 1.7460 1.7460 1.9872 1.9872 2.0616 2.0616 2.1777 2.1777 2.1997 2.1997 2.3109 2.3109 2.3763 2.3763 2.4206 2.4206 8.9329 8.9329 9.5421 9.5421 9.8869 9.8869 10.1313 10.1313 10.5967 10.5967 10.6555 10.6555 11.2494 11.2494 11.4490 11.4490 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 0.0000 0.0000 0.0000 0.0000 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 0.1833-0.3598 ( 22296 PWs) bands (ev): -40.2702 -40.2702 -40.2702 -40.2702 -39.8938 -39.8938 -39.8938 -39.8938 -39.8619 -39.8619 -39.8619 -39.8619 -39.8198 -39.8198 -39.8198 -39.8198 -39.8171 -39.8171 -39.8171 -39.8171 -13.6371 -13.6371 -13.6371 -13.6371 -13.0375 -13.0375 -13.0375 -13.0375 -12.9697 -12.9697 -12.9691 -12.9691 -12.9330 -12.9330 -12.9324 -12.9324 -1.0510 -1.0510 -1.0505 -1.0505 -0.1828 -0.1828 -0.1812 -0.1812 -0.0926 -0.0926 -0.0913 -0.0913 0.3019 0.3019 0.3024 0.3024 0.7454 0.7454 0.7459 0.7459 1.2610 1.2610 1.2631 1.2631 1.3985 1.3985 1.4000 1.4000 1.5912 1.5912 1.5952 1.5952 1.9175 1.9175 1.9212 1.9212 2.1038 2.1038 2.1074 2.1074 2.2077 2.2077 2.2137 2.2137 2.4163 2.4163 2.4182 2.4182 9.3806 9.3806 9.3809 9.3809 10.1850 10.1850 10.1858 10.1858 10.7111 10.7111 10.7119 10.7119 11.0245 11.0245 11.0246 11.0246 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3666 0.0000 ( 22286 PWs) bands (ev): -40.2699 -40.2699 -40.2699 -40.2699 -39.8990 -39.8990 -39.8990 -39.8990 -39.8479 -39.8479 -39.8479 -39.8479 -39.8390 -39.8390 -39.8390 -39.8390 -39.8071 -39.8071 -39.8071 -39.8071 -13.6236 -13.6236 -13.6236 -13.6236 -13.0423 -13.0423 -13.0423 -13.0423 -12.9907 -12.9907 -12.9907 -12.9907 -12.9225 -12.9225 -12.9225 -12.9225 -1.1560 -1.1560 -1.1560 -1.1560 -0.3013 -0.3013 -0.3013 -0.3013 0.0879 0.0879 0.0879 0.0879 0.4151 0.4151 0.4151 0.4151 1.0540 1.0540 1.0540 1.0540 1.0675 1.0675 1.0675 1.0675 1.4301 1.4301 1.4301 1.4301 1.4968 1.4968 1.4968 1.4968 1.9759 1.9759 1.9759 1.9759 2.0032 2.0032 2.0032 2.0032 2.2363 2.2363 2.2363 2.2363 2.3444 2.3444 2.3444 2.3444 9.4306 9.4306 9.4306 9.4306 9.7943 9.7943 9.7943 9.7943 10.7527 10.7527 10.7527 10.7527 10.9909 10.9909 10.9909 10.9909 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3666 0.1799 ( 22326 PWs) bands (ev): -40.2698 -40.2698 -40.2698 -40.2698 -39.8982 -39.8982 -39.8982 -39.8982 -39.8551 -39.8551 -39.8551 -39.8551 -39.8297 -39.8297 -39.8297 -39.8297 -39.8100 -39.8100 -39.8100 -39.8100 -13.6265 -13.6265 -13.6265 -13.6265 -13.0419 -13.0419 -13.0419 -13.0419 -12.9834 -12.9834 -12.9833 -12.9833 -12.9274 -12.9274 -12.9273 -12.9273 -1.0898 -1.0898 -1.0897 -1.0897 -0.2386 -0.2386 -0.2384 -0.2384 0.1151 0.1151 0.1167 0.1167 0.3033 0.3033 0.3042 0.3042 0.7908 0.7908 0.7936 0.7936 1.1954 1.1954 1.1970 1.1970 1.4724 1.4724 1.4756 1.4756 1.5256 1.5256 1.5257 1.5257 1.9345 1.9345 1.9358 1.9358 2.0628 2.0628 2.0676 2.0676 2.2070 2.2070 2.2073 2.2073 2.2988 2.2988 2.3007 2.3007 9.5442 9.5442 9.5458 9.5458 9.8915 9.8915 9.8922 9.8922 10.7917 10.7917 10.7921 10.7921 11.1106 11.1106 11.1118 11.1118 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3666-0.3598 ( 22308 PWs) bands (ev): -40.2698 -40.2698 -40.2698 -40.2698 -39.8974 -39.8974 -39.8974 -39.8974 -39.8593 -39.8593 -39.8593 -39.8593 -39.8188 -39.8188 -39.8188 -39.8188 -39.8175 -39.8175 -39.8175 -39.8175 -13.6293 -13.6293 -13.6293 -13.6293 -13.0413 -13.0413 -13.0413 -13.0413 -12.9748 -12.9748 -12.9748 -12.9748 -12.9335 -12.9335 -12.9335 -12.9335 -1.0134 -1.0134 -1.0134 -1.0134 -0.1314 -0.1314 -0.1314 -0.1314 0.0811 0.0811 0.0811 0.0811 0.1938 0.1938 0.1938 0.1938 0.6665 0.6665 0.6665 0.6665 1.2223 1.2223 1.2223 1.2223 1.4602 1.4602 1.4602 1.4602 1.6074 1.6074 1.6074 1.6074 1.9203 1.9203 1.9203 1.9203 2.0568 2.0568 2.0568 2.0568 2.1302 2.1302 2.1302 2.1302 2.3273 2.3273 2.3273 2.3273 9.6704 9.6704 9.6704 9.6704 9.9756 9.9756 9.9756 9.9756 10.8456 10.8456 10.8456 10.8456 11.2513 11.2513 11.2513 11.2513 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.0000 ( 22324 PWs) bands (ev): -40.2719 -40.2719 -40.2690 -40.2690 -39.8980 -39.8980 -39.8686 -39.8686 -39.8672 -39.8672 -39.8457 -39.8457 -39.8410 -39.8410 -39.8369 -39.8369 -39.8184 -39.8184 -39.8091 -39.8091 -13.6592 -13.6592 -13.6091 -13.6091 -13.0895 -13.0895 -12.9923 -12.9923 -12.9714 -12.9714 -12.9465 -12.9465 -12.9422 -12.9422 -12.9315 -12.9315 -1.4176 -1.4176 -1.3423 -1.3423 -0.4964 -0.4964 -0.2391 -0.2391 0.0136 0.0136 0.2325 0.2325 0.2766 0.2766 0.6612 0.6612 0.7756 0.7756 0.8171 0.8171 1.1669 1.1669 1.2170 1.2170 1.3313 1.3313 1.4283 1.4283 1.5567 1.5567 1.7020 1.7020 1.7810 1.7810 1.9938 1.9938 2.0460 2.0460 2.2634 2.2634 2.3534 2.3534 2.4106 2.4106 2.4663 2.4663 2.5569 2.5569 8.8965 8.8965 9.0940 9.0940 10.1305 10.1305 10.6203 10.6203 10.8699 10.8699 11.2459 11.2459 11.7187 11.7187 11.9807 11.9807 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.1799 ( 22344 PWs) bands (ev): -40.2715 -40.2715 -40.2695 -40.2695 -39.8949 -39.8949 -39.8752 -39.8752 -39.8654 -39.8654 -39.8528 -39.8528 -39.8337 -39.8337 -39.8305 -39.8305 -39.8203 -39.8203 -39.8120 -39.8120 -13.6551 -13.6551 -13.6200 -13.6200 -13.0741 -13.0741 -13.0065 -13.0065 -12.9656 -12.9656 -12.9427 -12.9427 -12.9405 -12.9405 -12.9373 -12.9373 -1.3020 -1.3020 -1.2576 -1.2576 -0.4252 -0.4252 -0.1731 -0.1731 -0.0461 -0.0461 -0.0225 -0.0225 0.0496 0.0496 0.6479 0.6479 0.7930 0.7930 0.8381 0.8381 0.9724 0.9724 1.3510 1.3510 1.5235 1.5235 1.5694 1.5694 1.5879 1.5879 1.6962 1.6962 1.7808 1.7808 1.9778 1.9778 1.9874 1.9874 2.2420 2.2420 2.2821 2.2821 2.3175 2.3175 2.5034 2.5034 2.5518 2.5518 9.1174 9.1174 9.3250 9.3250 10.3559 10.3559 10.5268 10.5268 10.8541 10.8541 10.9882 10.9882 11.6346 11.6346 11.7112 11.7112 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000-0.3598 ( 22332 PWs) bands (ev): -40.2705 -40.2705 -40.2705 -40.2705 -39.8864 -39.8864 -39.8864 -39.8864 -39.8603 -39.8603 -39.8603 -39.8603 -39.8258 -39.8258 -39.8258 -39.8258 -39.8199 -39.8199 -39.8199 -39.8199 -13.6409 -13.6409 -13.6409 -13.6409 -13.0395 -13.0395 -13.0395 -13.0395 -12.9515 -12.9515 -12.9515 -12.9515 -12.9390 -12.9390 -12.9390 -12.9390 -1.1448 -1.1448 -1.1448 -1.1448 -0.2910 -0.2910 -0.2910 -0.2910 -0.2255 -0.2255 -0.2255 -0.2255 0.2231 0.2231 0.2231 0.2231 0.8996 0.8996 0.8996 0.8996 1.1627 1.1627 1.1627 1.1627 1.6329 1.6329 1.6329 1.6329 1.6782 1.6782 1.6782 1.6782 1.8524 1.8524 1.8524 1.8524 2.1224 2.1224 2.1224 2.1224 2.2245 2.2245 2.2245 2.2245 2.5344 2.5344 2.5344 2.5344 9.5645 9.5645 9.5645 9.5645 10.3009 10.3009 10.3009 10.3009 10.9416 10.9416 10.9416 10.9416 11.3977 11.3977 11.3977 11.3977 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.1833 0.0000 ( 22338 PWs) bands (ev): -40.2712 -40.2712 -40.2691 -40.2691 -39.8985 -39.8985 -39.8846 -39.8846 -39.8519 -39.8519 -39.8445 -39.8445 -39.8404 -39.8404 -39.8384 -39.8384 -39.8168 -39.8168 -39.8103 -39.8103 -13.6450 -13.6450 -13.6088 -13.6088 -13.0755 -13.0755 -13.0068 -13.0068 -12.9824 -12.9824 -12.9740 -12.9740 -12.9381 -12.9381 -12.9160 -12.9160 -1.3514 -1.3514 -1.2542 -1.2542 -0.4167 -0.4167 -0.2482 -0.2482 -0.1729 -0.1729 0.3521 0.3521 0.3853 0.3853 0.4301 0.4301 0.8055 0.8055 0.9828 0.9828 1.0777 1.0777 1.0944 1.0944 1.3401 1.3401 1.5008 1.5008 1.6692 1.6692 1.6826 1.6826 1.8222 1.8222 1.8688 1.8688 2.1196 2.1196 2.1751 2.1751 2.3536 2.3536 2.3629 2.3629 2.3764 2.3764 2.4038 2.4038 9.1372 9.1372 9.4109 9.4109 10.0797 10.0797 10.4844 10.4844 10.8564 10.8564 11.2802 11.2802 11.6182 11.6182 11.9667 11.9667 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.1833 0.1799 ( 22302 PWs) bands (ev): -40.2708 -40.2708 -40.2694 -40.2694 -39.8962 -39.8962 -39.8860 -39.8860 -39.8561 -39.8561 -39.8514 -39.8514 -39.8328 -39.8328 -39.8311 -39.8311 -39.8188 -39.8188 -39.8130 -39.8130 -13.6428 -13.6428 -13.6175 -13.6175 -13.0625 -13.0625 -13.0139 -13.0139 -12.9771 -12.9771 -12.9723 -12.9723 -12.9388 -12.9388 -12.9216 -12.9216 -1.2482 -1.2482 -1.1845 -1.1845 -0.3628 -0.3628 -0.2115 -0.2115 -0.1122 -0.1122 0.0529 0.0529 0.2353 0.2353 0.4782 0.4782 0.7164 0.7164 0.7637 0.7637 1.1651 1.1651 1.2898 1.2898 1.4450 1.4450 1.5537 1.5537 1.6562 1.6562 1.6877 1.6877 1.7202 1.7202 1.9799 1.9799 2.0152 2.0152 2.2184 2.2184 2.2873 2.2873 2.2987 2.2987 2.3937 2.3937 2.4031 2.4031 9.3516 9.3516 9.6200 9.6200 10.2377 10.2377 10.4296 10.4296 11.0576 11.0576 11.2266 11.2266 11.2326 11.2326 11.7914 11.7914 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.1833-0.3598 ( 22284 PWs) bands (ev): -40.2701 -40.2701 -40.2701 -40.2701 -39.8908 -39.8908 -39.8908 -39.8908 -39.8568 -39.8568 -39.8568 -39.8568 -39.8246 -39.8246 -39.8246 -39.8246 -39.8205 -39.8205 -39.8205 -39.8205 -13.6334 -13.6334 -13.6334 -13.6334 -13.0352 -13.0352 -13.0352 -13.0352 -12.9717 -12.9717 -12.9711 -12.9711 -12.9336 -12.9336 -12.9330 -12.9330 -1.1075 -1.1075 -1.1070 -1.1070 -0.2241 -0.2241 -0.2235 -0.2235 -0.1473 -0.1473 -0.1465 -0.1465 0.2189 0.2189 0.2200 0.2200 0.7261 0.7261 0.7263 0.7263 1.3164 1.3164 1.3177 1.3177 1.4800 1.4800 1.4851 1.4851 1.6589 1.6589 1.6637 1.6637 1.8537 1.8537 1.8547 1.8547 2.1346 2.1346 2.1412 2.1412 2.2154 2.2154 2.2256 2.2256 2.4203 2.4203 2.4225 2.4225 9.7799 9.7799 9.7807 9.7807 10.3439 10.3439 10.3452 10.3452 10.9538 10.9538 10.9546 10.9546 11.5391 11.5391 11.5399 11.5399 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3666 0.0000 ( 22300 PWs) bands (ev): -40.2698 -40.2698 -40.2698 -40.2698 -39.8956 -39.8956 -39.8956 -39.8956 -39.8425 -39.8425 -39.8425 -39.8425 -39.8416 -39.8416 -39.8416 -39.8416 -39.8134 -39.8134 -39.8134 -39.8134 -13.6194 -13.6194 -13.6194 -13.6194 -13.0413 -13.0413 -13.0413 -13.0413 -12.9933 -12.9933 -12.9933 -12.9933 -12.9216 -12.9216 -12.9216 -12.9216 -1.2206 -1.2206 -1.2206 -1.2206 -0.3393 -0.3393 -0.3393 -0.3393 0.0383 0.0383 0.0383 0.0383 0.3589 0.3589 0.3589 0.3589 1.0323 1.0323 1.0323 1.0323 1.0847 1.0847 1.0847 1.0847 1.4079 1.4079 1.4079 1.4079 1.6203 1.6203 1.6203 1.6203 1.9529 1.9529 1.9529 1.9529 2.0239 2.0239 2.0239 2.0239 2.2452 2.2452 2.2452 2.2452 2.3810 2.3810 2.3810 2.3810 9.7252 9.7252 9.7252 9.7252 9.9885 9.9885 9.9885 9.9885 11.0946 11.0946 11.0946 11.0946 11.4522 11.4522 11.4522 11.4522 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3666 0.1799 ( 22332 PWs) bands (ev): -40.2698 -40.2698 -40.2698 -40.2698 -39.8950 -39.8950 -39.8950 -39.8950 -39.8506 -39.8506 -39.8506 -39.8506 -39.8317 -39.8317 -39.8317 -39.8317 -39.8157 -39.8157 -39.8157 -39.8157 -13.6226 -13.6226 -13.6226 -13.6226 -13.0369 -13.0369 -13.0368 -13.0368 -12.9887 -12.9887 -12.9886 -12.9886 -12.9276 -12.9276 -12.9275 -12.9275 -1.1509 -1.1509 -1.1509 -1.1509 -0.2797 -0.2797 -0.2796 -0.2796 0.0839 0.0839 0.0854 0.0854 0.2294 0.2294 0.2299 0.2299 0.7595 0.7595 0.7622 0.7622 1.2633 1.2633 1.2671 1.2671 1.4363 1.4363 1.4404 1.4404 1.5771 1.5771 1.5781 1.5781 1.9337 1.9337 1.9340 1.9340 2.0940 2.0940 2.0995 2.0995 2.2559 2.2559 2.2621 2.2621 2.3043 2.3043 2.3088 2.3088 9.9009 9.9009 9.9036 9.9036 10.1039 10.1039 10.1052 10.1052 11.1080 11.1080 11.1093 11.1093 11.4959 11.4959 11.4967 11.4967 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3666-0.3598 ( 22280 PWs) bands (ev): -40.2697 -40.2697 -40.2697 -40.2697 -39.8944 -39.8944 -39.8944 -39.8944 -39.8541 -39.8541 -39.8541 -39.8541 -39.8228 -39.8228 -39.8228 -39.8228 -39.8218 -39.8218 -39.8218 -39.8218 -13.6257 -13.6257 -13.6257 -13.6257 -13.0325 -13.0325 -13.0325 -13.0325 -12.9825 -12.9825 -12.9825 -12.9825 -12.9350 -12.9350 -12.9350 -12.9350 -1.0706 -1.0706 -1.0706 -1.0706 -0.1668 -0.1668 -0.1668 -0.1668 0.0311 0.0311 0.0311 0.0311 0.1384 0.1384 0.1384 0.1384 0.6167 0.6167 0.6167 0.6167 1.3262 1.3262 1.3262 1.3262 1.4940 1.4940 1.4940 1.4940 1.5180 1.5180 1.5180 1.5180 1.9228 1.9228 1.9228 1.9228 2.1428 2.1428 2.1428 2.1428 2.1750 2.1750 2.1750 2.1750 2.3320 2.3320 2.3320 2.3320 10.1009 10.1009 10.1009 10.1009 10.2491 10.2491 10.2491 10.2491 11.0471 11.0471 11.0471 11.0471 11.6054 11.6054 11.6054 11.6054 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 0.0000 0.0000 0.0000 0.0000 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 5.4691 ev ! total energy = -419.74056335 Ry Harris-Foulkes estimate = -419.74056335 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -196.02496651 Ry hartree contribution = 126.80410327 Ry xc contribution = -103.50869703 Ry ewald contribution = -247.01100307 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 31 iterations Writing output data file Li5AlO4.save init_run : 14.86s CPU 15.08s WALL ( 1 calls) electrons : 813.83s CPU 846.46s WALL ( 1 calls) Called by init_run: wfcinit : 14.39s CPU 14.52s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 701.07s CPU 730.52s WALL ( 31 calls) sum_band : 109.03s CPU 110.72s WALL ( 31 calls) v_of_rho : 0.31s CPU 0.30s WALL ( 32 calls) v_h : 0.02s CPU 0.02s WALL ( 32 calls) v_xc : 0.29s CPU 0.28s WALL ( 32 calls) newd : 3.00s CPU 4.51s WALL ( 32 calls) mix_rho : 0.40s CPU 0.40s WALL ( 31 calls) Called by c_bands: init_us_2 : 4.94s CPU 4.89s WALL ( 2268 calls) cegterg : 658.79s CPU 686.95s WALL ( 1116 calls) Called by sum_band: sum_band:bec : 5.25s CPU 5.22s WALL ( 1116 calls) addusdens : 2.12s CPU 3.32s WALL ( 31 calls) Called by *egterg: h_psi : 468.20s CPU 471.43s WALL ( 4005 calls) s_psi : 45.27s CPU 45.21s WALL ( 4005 calls) g_psi : 1.22s CPU 1.36s WALL ( 2853 calls) cdiaghg : 58.24s CPU 58.95s WALL ( 3969 calls) cegterg:over : 34.09s CPU 34.12s WALL ( 2853 calls) cegterg:upda : 30.72s CPU 30.68s WALL ( 2853 calls) cegterg:last : 12.09s CPU 12.13s WALL ( 1116 calls) cdiaghg:chol : 3.44s CPU 3.55s WALL ( 3969 calls) cdiaghg:inve : 2.64s CPU 2.61s WALL ( 3969 calls) cdiaghg:para : 4.37s CPU 4.47s WALL ( 7938 calls) Called by h_psi: h_psi:vloc : 381.83s CPU 384.94s WALL ( 4005 calls) h_psi:vnl : 82.47s CPU 82.35s WALL ( 4005 calls) add_vuspsi : 39.82s CPU 39.82s WALL ( 4005 calls) General routines calbec : 58.93s CPU 58.88s WALL ( 5121 calls) fft : 0.48s CPU 0.47s WALL ( 604 calls) fftw : 431.26s CPU 434.74s WALL ( 1356024 calls) Parallel routines fft_scatter : 123.98s CPU 125.13s WALL ( 1356628 calls) PWSCF : 14m 0.72s CPU 14m41.00s WALL This run was terminated on: 19:42:17 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=