Program PWSCF v.5.1.1 starts on 11Dec2015 at 6:30:11 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 61 36 10 2539 1148 176 Max 62 37 11 2546 1167 183 Sum 2965 1757 505 122057 55515 8601 bravais-lattice index = 14 lattice parameter (alat) = 10.7382 a.u. unit-cell volume = 1238.2032 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.738179 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Hf read from file: /home/autes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for O read from file: /home/autes/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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Hf 12.00 178.49000 Hf( 1.00) O 6.00 15.99940 O( 1.00) 12 Sym. Ops. (no inversion) found ( 9 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) 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 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 0.87 -0.87 G_7 0.00 0.00 0.00 -0.87 0.87 -0.87 0.87 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 4C3' 5 7 8 6 4C3 9 12 10 11 -E -1 -4C3' -5 -7 -8 -6 -4C3 -9 -12 -10 -11 Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 122057 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 55515 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 312, 116) NL pseudopotentials 0.78 Mb ( 156, 328) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2544) G-vector shells 0.00 Mb ( 576) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.21 Mb ( 312, 464) Each subspace H/S matrix 3.29 Mb ( 464, 464) Each matrix 1.16 Mb ( 328, 2, 116) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 95.99262, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 60.3 secs per-process dynamical memory: 58.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 76.9 secs total energy = -715.17377477 Ry Harris-Foulkes estimate = -716.48193971 Ry estimated scf accuracy < 3.03425041 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.16E-03, avg # of iterations = 3.0 total cpu time spent up to now is 91.0 secs total energy = -715.73807255 Ry Harris-Foulkes estimate = -715.76231401 Ry estimated scf accuracy < 0.13499033 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 5.6 total cpu time spent up to now is 110.3 secs total energy = -715.76074268 Ry Harris-Foulkes estimate = -715.76323305 Ry estimated scf accuracy < 0.04240877 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.42E-05, avg # of iterations = 2.5 total cpu time spent up to now is 121.0 secs total energy = -715.76233468 Ry Harris-Foulkes estimate = -715.76200522 Ry estimated scf accuracy < 0.01137335 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 6.3 total cpu time spent up to now is 142.2 secs total energy = -715.76330738 Ry Harris-Foulkes estimate = -715.76367305 Ry estimated scf accuracy < 0.00076643 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.98E-07, avg # of iterations = 5.1 total cpu time spent up to now is 165.9 secs total energy = -715.76345436 Ry Harris-Foulkes estimate = -715.76386317 Ry estimated scf accuracy < 0.00067999 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.08E-07, avg # of iterations = 3.0 total cpu time spent up to now is 182.1 secs total energy = -715.76361596 Ry Harris-Foulkes estimate = -715.76362400 Ry estimated scf accuracy < 0.00003350 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-08, avg # of iterations = 3.5 total cpu time spent up to now is 198.1 secs total energy = -715.76362065 Ry Harris-Foulkes estimate = -715.76362399 Ry estimated scf accuracy < 0.00000861 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.96E-09, avg # of iterations = 3.4 total cpu time spent up to now is 211.5 secs total energy = -715.76362168 Ry Harris-Foulkes estimate = -715.76362188 Ry estimated scf accuracy < 0.00000058 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.06E-10, avg # of iterations = 4.4 total cpu time spent up to now is 232.3 secs total energy = -715.76362189 Ry Harris-Foulkes estimate = -715.76362274 Ry estimated scf accuracy < 0.00000152 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.06E-10, avg # of iterations = 4.1 total cpu time spent up to now is 251.5 secs total energy = -715.76362228 Ry Harris-Foulkes estimate = -715.76362256 Ry estimated scf accuracy < 0.00000056 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.88E-10, avg # of iterations = 4.4 total cpu time spent up to now is 268.1 secs total energy = -715.76362245 Ry Harris-Foulkes estimate = -715.76362249 Ry estimated scf accuracy < 0.00000013 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 1.7 total cpu time spent up to now is 277.9 secs total energy = -715.76362246 Ry Harris-Foulkes estimate = -715.76362246 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.35E-11, avg # of iterations = 4.0 total cpu time spent up to now is 295.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6979 PWs) bands (ev): -51.3159 -51.3159 -51.3064 -51.3064 -51.3064 -51.3064 -51.3064 -51.3064 -25.6597 -25.6597 -25.6357 -25.6357 -25.6357 -25.6357 -25.5804 -25.5804 -18.1731 -18.1731 -18.1731 -18.1731 -17.9934 -17.9934 -17.9242 -17.9242 -17.9242 -17.9242 -17.9119 -17.9119 -17.8222 -17.8222 -17.8222 -17.8222 -8.0205 -8.0205 -7.3881 -7.3881 -7.1831 -7.1831 -7.1831 -7.1831 -1.6785 -1.6785 -0.8648 -0.8648 -0.8648 -0.8648 -0.8470 -0.8470 4.4484 4.4484 4.4484 4.4484 4.4583 4.4583 5.1456 5.1456 5.1456 5.1456 5.1924 5.1924 6.0335 6.0335 6.0335 6.0335 6.5920 6.5920 6.5920 6.5920 6.6228 6.6228 7.5299 7.5299 8.2665 8.2665 8.3159 8.3159 8.3159 8.3159 8.4726 8.4726 8.4867 8.4867 8.4867 8.4867 8.5750 8.5750 8.5750 8.5750 9.5958 9.5958 10.0742 10.0742 10.2837 10.2837 10.2837 10.2837 13.9047 13.9047 13.9451 13.9451 13.9451 13.9451 14.0330 14.0330 14.0330 14.0330 14.3458 14.3458 14.4969 14.4969 14.4969 14.4969 14.7699 14.7699 14.7699 14.7699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 ( 6960 PWs) bands (ev): -51.3148 -51.3148 -51.3088 -51.3088 -51.3060 -51.3060 -51.3053 -51.3053 -25.6645 -25.6479 -25.6476 -25.6406 -25.6241 -25.6230 -25.5875 -25.5873 -18.2190 -18.1956 -18.1343 -18.0858 -18.0258 -17.9823 -17.9482 -17.9413 -17.9264 -17.9173 -17.8950 -17.8859 -17.8513 -17.8316 -17.8281 -17.8252 -7.9265 -7.9237 -7.5000 -7.4036 -7.3337 -7.2110 -7.1426 -7.0767 -1.6326 -1.6312 -1.1128 -1.0952 -0.8691 -0.8331 -0.8217 -0.7970 4.5072 4.5074 4.6796 4.6823 4.8442 4.8552 5.1813 5.2117 5.2950 5.3181 5.4591 5.4655 5.8213 5.8466 5.9515 5.9859 6.2716 6.3337 6.3637 6.3749 6.6525 6.6958 7.3389 7.3766 7.9409 7.9434 7.9955 8.0274 8.1152 8.1583 8.5182 8.5652 8.5811 8.6316 8.6983 8.7190 8.8649 8.8879 8.9070 8.9844 9.3868 9.4047 9.6963 9.7183 9.9452 9.9758 10.0897 10.1276 13.7540 13.7757 13.8200 13.9141 13.9399 13.9471 13.9590 14.0027 14.2133 14.2204 14.2773 14.3224 14.4990 14.5065 14.5739 14.7085 14.7569 14.7685 14.7930 14.8760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5000 ( 6920 PWs) bands (ev): -51.3120 -51.3120 -51.3120 -51.3120 -51.3054 -51.3054 -51.3054 -51.3054 -25.6591 -25.6591 -25.6417 -25.6417 -25.6058 -25.6058 -25.6043 -25.6043 -18.2178 -18.2178 -18.0783 -18.0783 -17.9966 -17.9966 -17.9544 -17.9544 -17.9207 -17.9207 -17.9006 -17.9006 -17.8460 -17.8460 -17.8336 -17.8336 -7.7069 -7.7069 -7.6843 -7.6843 -7.2692 -7.2692 -7.0827 -7.0827 -1.4455 -1.4455 -1.4365 -1.4365 -0.8549 -0.8549 -0.7908 -0.7908 4.7330 4.7330 4.7442 4.7442 5.3672 5.3672 5.4005 5.4005 5.4789 5.4789 5.5676 5.5676 5.7065 5.7065 5.7967 5.7967 6.2249 6.2249 6.2843 6.2843 6.7746 6.7746 6.8119 6.8119 7.7566 7.7566 7.7750 7.7750 8.2029 8.2029 8.2123 8.2123 8.7503 8.7503 8.8245 8.8245 8.9234 8.9234 8.9749 8.9749 9.4960 9.4960 9.5766 9.5766 9.8088 9.8088 9.8301 9.8301 13.7595 13.7595 13.8262 13.8262 13.8471 13.8471 13.9373 13.9373 14.1456 14.1456 14.4502 14.4502 14.6042 14.6042 14.6707 14.6707 14.7733 14.7733 14.9200 14.9200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2500 ( 6939 PWs) bands (ev): -51.3138 -51.3138 -51.3094 -51.3094 -51.3064 -51.3064 -51.3052 -51.3052 -25.6623 -25.6483 -25.6431 -25.6396 -25.6257 -25.6162 -25.5941 -25.5930 -18.2119 -18.1982 -18.1078 -18.0756 -18.0307 -18.0047 -17.9501 -17.9492 -17.9195 -17.9133 -17.9001 -17.8799 -17.8656 -17.8451 -17.8273 -17.8169 -7.8518 -7.8400 -7.5365 -7.4459 -7.3301 -7.2626 -7.1327 -7.0939 -1.5836 -1.5749 -1.1573 -1.1314 -0.9557 -0.9457 -0.8584 -0.8139 4.6627 4.6733 4.8356 4.8594 5.0402 5.0568 5.2747 5.3331 5.3926 5.4200 5.5658 5.6422 5.8024 5.8506 5.8853 5.9246 6.0971 6.1297 6.3878 6.4263 6.5911 6.5999 7.2131 7.2424 7.7591 7.7866 7.9093 7.9125 8.2460 8.2599 8.4139 8.4336 8.5461 8.5913 8.7850 8.8069 8.8480 8.8873 8.9335 8.9442 9.1431 9.1684 9.6216 9.6566 9.8358 9.8506 9.9505 9.9574 13.6721 13.7095 13.7759 13.8224 13.8998 13.9348 13.9776 14.0088 14.0572 14.1532 14.2001 14.3196 14.3431 14.5030 14.6685 14.7402 14.7705 14.8707 14.9415 14.9724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5000 ( 6934 PWs) bands (ev): -51.3116 -51.3116 -51.3116 -51.3116 -51.3058 -51.3058 -51.3058 -51.3058 -25.6546 -25.6546 -25.6406 -25.6406 -25.6107 -25.6107 -25.6054 -25.6054 -18.1981 -18.1981 -18.0918 -18.0918 -17.9966 -17.9966 -17.9616 -17.9616 -17.9358 -17.9358 -17.8929 -17.8929 -17.8491 -17.8491 -17.8240 -17.8240 -7.6841 -7.6841 -7.6351 -7.6351 -7.2822 -7.2822 -7.1332 -7.1332 -1.4087 -1.4087 -1.3807 -1.3807 -0.9425 -0.9425 -0.8866 -0.8866 4.8828 4.8828 4.9146 4.9146 5.3521 5.3521 5.3902 5.3902 5.5876 5.5876 5.5997 5.5997 5.7804 5.7804 5.8927 5.8927 6.2130 6.2130 6.2613 6.2613 6.7685 6.7685 6.8357 6.8357 7.7361 7.7361 7.7625 7.7625 8.0724 8.0724 8.0804 8.0804 8.7143 8.7143 8.7690 8.7690 8.9277 8.9277 8.9651 8.9651 9.3813 9.3813 9.4261 9.4261 9.6714 9.6714 9.7284 9.7284 13.6243 13.6243 13.6728 13.6728 13.8551 13.8551 13.9256 13.9256 14.1168 14.1168 14.2755 14.2755 14.5351 14.5351 14.6631 14.6631 14.9981 14.9981 15.1478 15.1478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000-0.5000 ( 6968 PWs) bands (ev): -51.3110 -51.3110 -51.3110 -51.3110 -51.3064 -51.3064 -51.3064 -51.3064 -25.6449 -25.6449 -25.6449 -25.6449 -25.6111 -25.6111 -25.6111 -25.6111 -18.1459 -18.1459 -18.1459 -18.1459 -17.9770 -17.9770 -17.9770 -17.9770 -17.9246 -17.9246 -17.9246 -17.9246 -17.8286 -17.8286 -17.8286 -17.8286 -7.6222 -7.6222 -7.6222 -7.6222 -7.2409 -7.2409 -7.2409 -7.2409 -1.3239 -1.3239 -1.3239 -1.3239 -1.0298 -1.0298 -1.0298 -1.0298 5.1166 5.1166 5.1166 5.1166 5.3852 5.3852 5.3852 5.3852 5.5669 5.5669 5.5669 5.5669 5.8426 5.8426 5.8426 5.8426 6.3608 6.3608 6.3608 6.3608 6.7937 6.7937 6.7937 6.7937 7.6699 7.6699 7.6699 7.6699 8.0319 8.0319 8.0319 8.0319 8.6422 8.6422 8.6422 8.6422 8.9013 8.9013 8.9013 8.9013 9.3449 9.3449 9.3449 9.3449 9.5382 9.5382 9.5382 9.5382 13.6317 13.6317 13.6317 13.6317 13.7042 13.7042 13.7042 13.7042 14.2599 14.2599 14.2599 14.2599 14.7849 14.7849 14.7849 14.7849 14.9677 14.9677 14.9677 14.9677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500 0.2500 ( 6980 PWs) bands (ev): -51.3130 -51.3130 -51.3095 -51.3095 -51.3068 -51.3068 -51.3055 -51.3055 -25.6594 -25.6453 -25.6438 -25.6320 -25.6308 -25.6144 -25.6005 -25.5977 -18.2009 -18.1911 -18.0899 -18.0639 -18.0428 -18.0360 -17.9647 -17.9433 -17.9391 -17.9028 -17.8868 -17.8804 -17.8603 -17.8489 -17.8365 -17.8135 -7.7904 -7.7664 -7.5470 -7.4402 -7.3396 -7.3179 -7.1458 -7.1305 -1.5270 -1.5207 -1.1622 -1.1432 -1.0227 -1.0106 -0.9012 -0.8894 4.8129 4.8302 4.8906 4.8924 5.1823 5.1825 5.3797 5.4590 5.4689 5.4846 5.5869 5.6670 5.8497 5.8725 5.8876 5.9121 6.1106 6.1171 6.3395 6.3559 6.6170 6.6538 7.1236 7.1434 7.5034 7.5137 7.8651 7.8662 8.2307 8.2384 8.4241 8.4354 8.4761 8.4831 8.7585 8.7880 8.8276 8.9129 9.0477 9.0634 9.2751 9.3135 9.4974 9.5195 9.6816 9.7032 9.7555 9.8140 13.3919 13.4873 13.4945 13.6052 13.6394 13.7273 13.9851 14.0138 14.1185 14.2141 14.3382 14.3508 14.5549 14.5780 14.7066 14.7709 14.8415 14.8894 14.9757 15.0500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500-0.5000 ( 6934 PWs) bands (ev): -51.3110 -51.3110 -51.3110 -51.3110 -51.3064 -51.3064 -51.3064 -51.3064 -25.6507 -25.6507 -25.6377 -25.6377 -25.6150 -25.6150 -25.6081 -25.6081 -18.1816 -18.1816 -18.0844 -18.0844 -18.0350 -18.0350 -17.9710 -17.9710 -17.9222 -17.9222 -17.8766 -17.8766 -17.8568 -17.8568 -17.8234 -17.8234 -7.6581 -7.6581 -7.5788 -7.5788 -7.3123 -7.3123 -7.1818 -7.1818 -1.3613 -1.3613 -1.3368 -1.3368 -1.0061 -1.0061 -0.9590 -0.9590 4.9538 4.9538 4.9795 4.9795 5.3440 5.3440 5.4123 5.4123 5.5922 5.5922 5.6402 5.6402 5.7852 5.7852 5.8587 5.8587 6.3991 6.3991 6.4503 6.4503 6.7278 6.7278 6.8037 6.8037 7.4460 7.4460 7.4801 7.4801 8.2381 8.2381 8.2530 8.2530 8.7129 8.7129 8.7752 8.7752 8.9341 8.9341 8.9959 8.9959 9.3403 9.3403 9.3778 9.3778 9.5741 9.5741 9.6506 9.6506 13.3350 13.3350 13.4198 13.4198 13.6494 13.6494 13.7263 13.7263 14.2425 14.2425 14.4215 14.4215 14.6382 14.6382 14.7881 14.7881 14.9076 14.9076 15.0036 15.0036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000-0.5000 ( 6984 PWs) bands (ev): -51.3104 -51.3104 -51.3104 -51.3104 -51.3071 -51.3071 -51.3071 -51.3071 -25.6445 -25.6445 -25.6369 -25.6369 -25.6175 -25.6175 -25.6136 -25.6136 -18.1426 -18.1426 -18.1208 -18.1208 -18.0331 -18.0331 -17.9944 -17.9944 -17.8966 -17.8966 -17.8938 -17.8938 -17.8394 -17.8394 -17.8327 -17.8327 -7.6099 -7.6099 -7.5350 -7.5350 -7.3122 -7.3122 -7.2701 -7.2701 -1.2864 -1.2864 -1.2735 -1.2735 -1.0790 -1.0790 -1.0682 -1.0682 5.0854 5.0854 5.0938 5.0938 5.3556 5.3556 5.4348 5.4348 5.5666 5.5666 5.5671 5.5671 5.7775 5.7775 5.8032 5.8032 6.5513 6.5513 6.5681 6.5681 6.7236 6.7236 6.7495 6.7495 7.5325 7.5325 7.5518 7.5518 8.0509 8.0509 8.0577 8.0577 8.7780 8.7780 8.8154 8.8154 8.9668 8.9668 8.9936 8.9936 9.3699 9.3699 9.3755 9.3755 9.4660 9.4660 9.4699 9.4699 13.1922 13.1922 13.2503 13.2503 13.5682 13.5682 13.5862 13.5862 14.2303 14.2303 14.3622 14.3622 14.6629 14.6629 14.7307 14.7307 14.9778 14.9778 15.0408 15.0408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000-0.5000 ( 6872 PWs) bands (ev): -51.3087 -51.3087 -51.3087 -51.3087 -51.3087 -51.3087 -51.3087 -51.3087 -25.6399 -25.6399 -25.6237 -25.6237 -25.6237 -25.6237 -25.6237 -25.6237 -18.1003 -18.1003 -18.1003 -18.1003 -18.1003 -18.1003 -18.0145 -18.0145 -17.8693 -17.8693 -17.8556 -17.8556 -17.8556 -17.8556 -17.8556 -17.8556 -7.5560 -7.5560 -7.3907 -7.3907 -7.3907 -7.3907 -7.3907 -7.3907 -1.1853 -1.1853 -1.1853 -1.1853 -1.1853 -1.1853 -1.1505 -1.1505 5.2071 5.2071 5.2071 5.2071 5.2071 5.2071 5.2356 5.2356 5.6384 5.6384 5.6384 5.6384 5.6384 5.6384 5.6833 5.6833 6.7421 6.7421 6.7421 6.7421 6.7421 6.7421 6.7778 6.7778 7.7781 7.7781 7.7781 7.7781 7.7781 7.7781 7.7927 7.7927 8.7952 8.7952 8.7952 8.7952 8.7952 8.7952 8.9260 8.9260 9.4775 9.4775 9.5519 9.5519 9.5519 9.5519 9.5519 9.5519 13.1707 13.1707 13.1707 13.1707 13.1707 13.1707 13.2946 13.2946 14.2092 14.2092 14.4031 14.4031 14.4031 14.4031 14.4031 14.4031 14.9841 14.9841 14.9843 14.9846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.2500 ( 6934 PWs) bands (ev): -51.3116 -51.3116 -51.3116 -51.3116 -51.3058 -51.3058 -51.3058 -51.3058 -25.6546 -25.6546 -25.6407 -25.6407 -25.6104 -25.6104 -25.6056 -25.6056 -18.1992 -18.1992 -18.0846 -18.0846 -18.0165 -18.0165 -17.9450 -17.9450 -17.9279 -17.9279 -17.9034 -17.9034 -17.8525 -17.8525 -17.8208 -17.8208 -7.6856 -7.6856 -7.6331 -7.6331 -7.2832 -7.2832 -7.1327 -7.1327 -1.4029 -1.4029 -1.3853 -1.3853 -0.9435 -0.9435 -0.8869 -0.8869 4.8672 4.8672 4.9013 4.9013 5.3771 5.3771 5.4561 5.4561 5.5372 5.5372 5.6122 5.6122 5.7484 5.7484 5.8042 5.8042 6.2565 6.2565 6.3169 6.3169 6.8477 6.8477 6.8902 6.8902 7.7177 7.7177 7.7521 7.7521 7.9791 7.9791 8.0006 8.0006 8.6787 8.6787 8.7510 8.7510 8.8956 8.8956 8.9382 8.9382 9.4028 9.4028 9.4751 9.4751 9.7262 9.7262 9.8046 9.8046 13.5903 13.5903 13.6593 13.6593 13.8423 13.8423 13.8963 13.8963 14.2068 14.2068 14.3530 14.3530 14.6325 14.6325 14.7515 14.7515 14.8276 14.8276 14.9326 14.9326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.0176 ev ! total energy = -715.76362248 Ry Harris-Foulkes estimate = -715.76362248 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -147.98183835 Ry hartree contribution = 119.96220190 Ry xc contribution = -217.00945342 Ry ewald contribution = -470.73453261 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file HfSO.save init_run : 10.35s CPU 27.32s WALL ( 1 calls) electrons : 228.69s CPU 235.30s WALL ( 1 calls) Called by init_run: wfcinit : 3.97s CPU 5.39s WALL ( 1 calls) potinit : 0.43s CPU 2.76s WALL ( 1 calls) Called by electrons: c_bands : 195.97s CPU 199.05s WALL ( 14 calls) sum_band : 20.98s CPU 21.99s WALL ( 14 calls) v_of_rho : 0.32s CPU 2.08s WALL ( 15 calls) v_h : 0.07s CPU 0.09s WALL ( 15 calls) v_xc : 0.24s CPU 1.33s WALL ( 15 calls) newd : 11.21s CPU 11.66s WALL ( 15 calls) mix_rho : 0.42s CPU 1.68s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.31s WALL ( 319 calls) cegterg : 190.44s CPU 193.21s WALL ( 154 calls) Called by sum_band: sum_band:bec : 3.15s CPU 3.18s WALL ( 154 calls) addusdens : 3.84s CPU 3.87s WALL ( 14 calls) Called by *egterg: h_psi : 65.76s CPU 66.75s WALL ( 759 calls) s_psi : 15.14s CPU 15.29s WALL ( 759 calls) g_psi : 0.15s CPU 0.14s WALL ( 594 calls) cdiaghg : 79.46s CPU 80.59s WALL ( 748 calls) cegterg:over : 14.54s CPU 14.44s WALL ( 594 calls) cegterg:upda : 4.83s CPU 4.88s WALL ( 594 calls) cegterg:last : 2.21s CPU 2.21s WALL ( 154 calls) Called by h_psi: h_psi:vloc : 38.52s CPU 38.92s WALL ( 759 calls) h_psi:vnl : 27.12s CPU 27.66s WALL ( 759 calls) add_vuspsi : 11.59s CPU 11.95s WALL ( 759 calls) General routines calbec : 20.78s CPU 20.90s WALL ( 913 calls) fft : 1.44s CPU 2.85s WALL ( 449 calls) ffts : 0.17s CPU 0.16s WALL ( 116 calls) fftw : 42.41s CPU 42.77s WALL ( 232584 calls) interpolate : 0.32s CPU 0.33s WALL ( 116 calls) Parallel routines fft_scatter : 30.71s CPU 30.36s WALL ( 233149 calls) PWSCF : 4m 7.19s CPU 5m 7.51s WALL This run was terminated on: 6:35:14 11Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=