Program PWSCF v.5.4.0 starts on 11Feb2017 at 5:56:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 28 8 2815 1236 192 Max 50 29 9 2822 1256 197 Sum 1765 1027 301 101427 44855 6947 bravais-lattice index = 14 lattice parameter (alat) = 8.8931 a.u. unit-cell volume = 1030.2534 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 8.893051 celldm(2)= 1.000000 celldm(3)= 1.691458 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.691458 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.591206 ) PseudoPot. # 1 for S read from file: /users/gautes/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 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. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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. # 4 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 S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) Al 3.00 26.98150 Al( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1970687), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1970687), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1970687), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1970687), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1970687), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1970687), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1970687), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1970687), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1970687), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1970687), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 101427 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 44855 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 326, 86) NL pseudopotentials 0.62 Mb ( 163, 248) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 2821) G-vector shells 0.01 Mb ( 1393) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.71 Mb ( 326, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.65 Mb ( 248, 2, 86) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 71.97883, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 11.6 secs total energy = -362.68229645 Ry Harris-Foulkes estimate = -365.36897199 Ry estimated scf accuracy < 3.57745252 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-03, avg # of iterations = 4.1 total cpu time spent up to now is 19.7 secs total energy = -363.29555943 Ry Harris-Foulkes estimate = -366.73091465 Ry estimated scf accuracy < 8.33231281 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-03, avg # of iterations = 3.6 total cpu time spent up to now is 25.2 secs total energy = -364.40655925 Ry Harris-Foulkes estimate = -364.48468739 Ry estimated scf accuracy < 0.26020657 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 5.7 total cpu time spent up to now is 34.2 secs total energy = -364.81994213 Ry Harris-Foulkes estimate = -364.84890580 Ry estimated scf accuracy < 0.09173125 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 1.1 total cpu time spent up to now is 38.8 secs total energy = -364.81917424 Ry Harris-Foulkes estimate = -364.82505832 Ry estimated scf accuracy < 0.02065701 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-05, avg # of iterations = 3.8 total cpu time spent up to now is 45.7 secs total energy = -364.82680004 Ry Harris-Foulkes estimate = -364.82690824 Ry estimated scf accuracy < 0.00025044 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-07, avg # of iterations = 4.6 total cpu time spent up to now is 53.2 secs total energy = -364.82685625 Ry Harris-Foulkes estimate = -364.82693789 Ry estimated scf accuracy < 0.00021517 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-07, avg # of iterations = 1.1 total cpu time spent up to now is 57.3 secs total energy = -364.82689690 Ry Harris-Foulkes estimate = -364.82689960 Ry estimated scf accuracy < 0.00002005 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-08, avg # of iterations = 4.0 total cpu time spent up to now is 65.0 secs total energy = -364.82690289 Ry Harris-Foulkes estimate = -364.82691275 Ry estimated scf accuracy < 0.00004170 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-08, avg # of iterations = 1.0 total cpu time spent up to now is 69.6 secs total energy = -364.82689864 Ry Harris-Foulkes estimate = -364.82690425 Ry estimated scf accuracy < 0.00001426 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-08, avg # of iterations = 3.0 total cpu time spent up to now is 75.5 secs total energy = -364.82690334 Ry Harris-Foulkes estimate = -364.82690356 Ry estimated scf accuracy < 0.00000100 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 3.0 total cpu time spent up to now is 81.4 secs total energy = -364.82690351 Ry Harris-Foulkes estimate = -364.82690356 Ry estimated scf accuracy < 0.00000035 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-10, avg # of iterations = 1.8 total cpu time spent up to now is 86.1 secs total energy = -364.82690346 Ry Harris-Foulkes estimate = -364.82690353 Ry estimated scf accuracy < 0.00000022 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-10, avg # of iterations = 3.2 total cpu time spent up to now is 91.4 secs total energy = -364.82690348 Ry Harris-Foulkes estimate = -364.82690348 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-11, avg # of iterations = 3.9 total cpu time spent up to now is 98.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5649 PWs) bands (ev): -22.9424 -22.9424 -16.8727 -16.8727 -16.6640 -16.6640 -14.3798 -14.3798 -13.9959 -13.9959 -13.2037 -13.2037 -13.1984 -13.1984 -13.0821 -13.0821 -13.0768 -13.0768 -6.7083 -6.7083 -6.6671 -6.6671 -6.4594 -6.4594 -6.4452 -6.4452 -6.2048 -6.2048 -2.2891 -2.2891 -2.2687 -2.2687 -2.0046 -2.0046 -1.8263 -1.8263 -1.8071 -1.8071 -1.7056 -1.7056 0.2172 0.2172 1.0912 1.0912 1.1010 1.1010 1.8996 1.8996 1.9012 1.9012 1.9416 1.9416 2.0286 2.0286 2.2477 2.2477 2.2489 2.2489 2.4262 2.4262 2.8366 2.8366 2.8617 2.8617 3.9325 3.9325 3.9534 3.9534 4.0445 4.0445 4.0639 4.0639 5.7959 5.7959 7.4554 7.4554 8.9588 8.9588 9.0003 9.0003 9.3542 9.3542 9.3942 9.3942 10.5138 10.5138 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 0.0000 0.0000 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 0.1971 ( 5601 PWs) bands (ev): -22.9423 -22.9423 -16.8346 -16.8346 -16.7105 -16.7105 -14.3243 -14.3243 -14.0426 -14.0426 -13.2008 -13.2005 -13.1956 -13.1953 -13.0855 -13.0851 -13.0802 -13.0798 -6.7196 -6.7190 -6.6485 -6.6483 -6.4595 -6.4583 -6.4354 -6.4350 -6.2397 -6.2396 -2.2645 -2.2433 -2.1477 -2.1255 -2.0290 -2.0268 -1.9898 -1.9696 -1.8600 -1.8413 -1.6326 -1.6321 0.4519 0.4523 1.0996 1.1088 1.1510 1.1617 1.5624 1.5641 1.8438 1.8479 1.9041 1.9077 2.0215 2.0239 2.0640 2.0738 2.3171 2.3289 2.3478 2.3484 2.8465 2.8679 2.9525 2.9745 3.8998 3.9029 3.9210 3.9244 4.0895 4.1081 4.1092 4.1272 6.2431 6.2438 7.2810 7.2822 8.7055 8.7455 8.8779 8.9184 9.3815 9.4224 9.5913 9.6338 10.3404 10.3406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 5605 PWs) bands (ev): -22.9382 -22.9382 -16.8318 -16.8318 -16.6363 -16.6363 -14.3448 -14.3446 -14.0076 -14.0076 -13.2833 -13.2799 -13.2558 -13.2511 -13.1542 -13.1497 -13.1242 -13.1211 -6.7255 -6.7217 -6.5744 -6.5640 -6.4560 -6.4512 -6.3828 -6.3780 -6.1318 -6.1296 -2.4552 -2.4463 -2.2000 -2.1913 -1.9365 -1.9302 -1.8753 -1.8619 -1.8481 -1.8402 -1.5848 -1.5810 0.4571 0.4574 1.0592 1.0640 1.2256 1.2314 1.7389 1.7394 1.7802 1.7851 1.9558 1.9597 2.0797 2.0835 2.1810 2.1866 2.4167 2.4223 2.6614 2.6729 2.7333 2.7414 2.8870 2.8960 3.6228 3.6303 3.6730 3.6793 3.9297 3.9313 3.9591 3.9625 6.1713 6.1728 7.4948 7.4967 8.8199 8.8242 9.0932 9.0953 9.3193 9.3239 9.3983 9.4050 10.5666 10.5722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1971 ( 5608 PWs) bands (ev): -22.9382 -22.9382 -16.7984 -16.7984 -16.6764 -16.6764 -14.2940 -14.2937 -14.0541 -14.0540 -13.2794 -13.2756 -13.2579 -13.2530 -13.1523 -13.1476 -13.1250 -13.1216 -6.7263 -6.7187 -6.5746 -6.5509 -6.4609 -6.4502 -6.3975 -6.3869 -6.1461 -6.1430 -2.3638 -2.3542 -2.1109 -2.1010 -2.0091 -1.9987 -1.9741 -1.9615 -1.8247 -1.8134 -1.5892 -1.5825 0.6016 0.6020 1.0933 1.0956 1.2900 1.2913 1.5708 1.5742 1.6732 1.6743 1.8358 1.8366 1.9910 1.9945 2.1223 2.1293 2.5597 2.5608 2.7006 2.7070 2.7598 2.7660 2.8338 2.8425 3.5962 3.6004 3.6949 3.6994 3.9575 3.9587 3.9982 3.9993 6.5120 6.5138 7.3946 7.3972 8.6899 8.7094 8.9221 8.9360 9.2802 9.3150 9.4691 9.5001 10.5794 10.5853 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 0.0000 0.0000 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 0.3849-0.0000 ( 5601 PWs) bands (ev): -22.9301 -22.9301 -16.7367 -16.7367 -16.5883 -16.5883 -14.2432 -14.2429 -14.0190 -14.0188 -13.4989 -13.4977 -13.4083 -13.4069 -13.2673 -13.2657 -13.1812 -13.1801 -6.7190 -6.7149 -6.5102 -6.4988 -6.4440 -6.4392 -6.1294 -6.1207 -5.9761 -5.9716 -2.7579 -2.7526 -2.0196 -2.0079 -1.9744 -1.9656 -1.8414 -1.8343 -1.7321 -1.7215 -1.4746 -1.4695 0.9116 0.9144 1.0378 1.0427 1.3716 1.3755 1.4353 1.4380 1.6463 1.6545 1.8584 1.8688 1.8769 1.8822 2.2422 2.2458 2.3624 2.3673 2.7420 2.7476 3.0190 3.0225 3.1637 3.1693 3.2338 3.2386 3.4860 3.4922 3.7371 3.7387 3.8229 3.8276 6.7677 6.7698 7.4707 7.4734 8.4634 8.4666 9.0404 9.0477 9.4079 9.4107 9.4663 9.4722 10.6822 10.6842 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 0.0000 0.0000 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 0.3849 0.1971 ( 5602 PWs) bands (ev): -22.9300 -22.9300 -16.7175 -16.7175 -16.6099 -16.6099 -14.2197 -14.2194 -14.0513 -14.0510 -13.4888 -13.4871 -13.4115 -13.4094 -13.2619 -13.2599 -13.1802 -13.1790 -6.7224 -6.7177 -6.5207 -6.5071 -6.4415 -6.4373 -6.1472 -6.1372 -5.9751 -5.9695 -2.6257 -2.6225 -2.1630 -2.1517 -1.8894 -1.8762 -1.8194 -1.8127 -1.7329 -1.7189 -1.5318 -1.5275 0.8366 0.8377 1.1415 1.1476 1.2785 1.2821 1.4021 1.4023 1.6860 1.6893 1.8019 1.8064 2.0939 2.0964 2.1246 2.1324 2.3381 2.3389 2.7405 2.7420 3.0446 3.0497 3.0914 3.0976 3.2129 3.2179 3.5521 3.5597 3.7375 3.7383 3.8287 3.8343 6.9531 6.9557 7.4957 7.4993 8.3133 8.3177 9.1228 9.1532 9.1850 9.2111 9.4307 9.4339 10.7961 10.7989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5606 PWs) bands (ev): -22.9260 -22.9260 -16.6756 -16.6756 -16.5749 -16.5749 -14.1557 -14.1557 -14.0157 -14.0157 -13.6349 -13.6349 -13.5249 -13.5249 -13.3056 -13.3056 -13.2062 -13.2062 -6.7153 -6.7153 -6.4897 -6.4897 -6.4235 -6.4235 -5.9489 -5.9489 -5.9138 -5.9138 -2.8970 -2.8970 -2.0078 -2.0078 -1.9203 -1.9203 -1.7321 -1.7321 -1.7087 -1.7087 -1.4360 -1.4360 0.8416 0.8416 1.2356 1.2356 1.3129 1.3129 1.4199 1.4199 1.5012 1.5012 1.7922 1.7922 1.8807 1.8807 2.1804 2.1804 2.4898 2.4898 2.7425 2.7425 2.7912 2.7912 3.1913 3.1913 3.3679 3.3679 3.5354 3.5354 3.7989 3.7989 3.8270 3.8270 7.1058 7.1058 7.3986 7.3986 8.2038 8.2038 8.9033 8.9033 9.5058 9.5058 9.5243 9.5243 10.7667 10.7667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1971 ( 5612 PWs) bands (ev): -22.9260 -22.9260 -16.6654 -16.6654 -16.5852 -16.5852 -14.1562 -14.1561 -14.0343 -14.0342 -13.6269 -13.6267 -13.5144 -13.5143 -13.3030 -13.3026 -13.2050 -13.2047 -6.7180 -6.7161 -6.4964 -6.4939 -6.4249 -6.4230 -6.0017 -5.9987 -5.8837 -5.8819 -2.7719 -2.7692 -2.2155 -2.2081 -1.8440 -1.8360 -1.7552 -1.7426 -1.5711 -1.5696 -1.5080 -1.5054 0.8602 0.8625 1.0837 1.0867 1.1885 1.1958 1.4056 1.4153 1.6064 1.6117 1.8745 1.8817 2.0026 2.0120 2.1512 2.1564 2.4299 2.4316 2.7034 2.7081 2.8327 2.8365 3.1309 3.1336 3.4031 3.4051 3.5323 3.5331 3.8051 3.8068 3.8207 3.8223 7.2015 7.2027 7.4696 7.4701 8.0266 8.0267 9.0884 9.1112 9.2805 9.3113 9.5665 9.5719 10.7174 10.7205 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 5620 PWs) bands (ev): -22.9321 -22.9321 -16.7624 -16.7624 -16.5993 -16.5993 -14.2742 -14.2738 -14.0202 -14.0201 -13.4176 -13.4167 -13.3626 -13.3625 -13.2202 -13.2198 -13.2093 -13.2090 -6.7174 -6.7170 -6.5140 -6.5140 -6.4454 -6.4447 -6.1957 -6.1957 -6.0116 -6.0104 -2.6796 -2.6722 -2.0996 -2.0993 -1.9507 -1.9425 -1.8275 -1.8202 -1.7694 -1.7616 -1.5046 -1.5038 0.7931 0.7948 0.9443 0.9483 1.4215 1.4259 1.6391 1.6393 1.6682 1.6735 1.8564 1.8611 1.8676 1.8679 2.2493 2.2531 2.3097 2.3133 2.7974 2.7992 3.0245 3.0322 3.1037 3.1085 3.2616 3.2658 3.4372 3.4428 3.8210 3.8219 3.8636 3.8651 6.6170 6.6191 7.4889 7.4905 8.5593 8.5626 9.1323 9.1331 9.3463 9.3473 9.4062 9.4071 10.6562 10.6597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1971 ( 5614 PWs) bands (ev): -22.9321 -22.9321 -16.7363 -16.7363 -16.6294 -16.6294 -14.2310 -14.2306 -14.0671 -14.0669 -13.4099 -13.4084 -13.3714 -13.3705 -13.2128 -13.2116 -13.2067 -13.2060 -6.7194 -6.7154 -6.5107 -6.4986 -6.4455 -6.4402 -6.2496 -6.2411 -5.9972 -5.9952 -2.5803 -2.5736 -2.0733 -2.0633 -2.0284 -2.0231 -1.8884 -1.8809 -1.6902 -1.6846 -1.5287 -1.5238 0.8382 0.8415 0.9779 0.9820 1.3268 1.3300 1.5341 1.5404 1.6998 1.7056 1.8135 1.8175 1.9534 1.9574 2.1302 2.1354 2.3782 2.3803 2.8033 2.8064 3.0244 3.0308 3.0884 3.0949 3.2103 3.2118 3.4969 3.5040 3.8239 3.8248 3.8878 3.8900 6.8430 6.8450 7.4767 7.4789 8.4026 8.4078 9.0982 9.1071 9.2701 9.2820 9.4241 9.4438 10.7053 10.7103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 5615 PWs) bands (ev): -22.9260 -22.9260 -16.6727 -16.6727 -16.5785 -16.5785 -14.1577 -14.1574 -14.0257 -14.0256 -13.5940 -13.5935 -13.4787 -13.4783 -13.3285 -13.3278 -13.2654 -13.2649 -6.7069 -6.7058 -6.4853 -6.4830 -6.4271 -6.4256 -5.9531 -5.9491 -5.8895 -5.8864 -2.8957 -2.8922 -2.0001 -1.9945 -1.9598 -1.9542 -1.7877 -1.7825 -1.6392 -1.6349 -1.4701 -1.4667 0.6358 0.6375 1.1159 1.1229 1.3332 1.3368 1.5661 1.5731 1.6335 1.6416 1.7289 1.7330 1.8892 1.8944 2.1838 2.1862 2.3140 2.3162 2.8446 2.8506 2.9084 2.9133 3.2105 3.2140 3.3894 3.3933 3.5583 3.5608 3.8177 3.8184 3.8522 3.8552 7.0933 7.0953 7.4184 7.4200 8.1545 8.1554 9.0191 9.0218 9.3713 9.3739 9.4628 9.4636 10.8054 10.8068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1971 ( 5600 PWs) bands (ev): -22.9260 -22.9260 -16.6619 -16.6619 -16.5893 -16.5893 -14.1527 -14.1523 -14.0471 -14.0468 -13.5872 -13.5864 -13.4782 -13.4776 -13.3231 -13.3220 -13.2586 -13.2579 -6.7117 -6.7092 -6.4946 -6.4892 -6.4291 -6.4274 -5.9789 -5.9742 -5.8762 -5.8731 -2.7897 -2.7878 -2.1614 -2.1530 -1.8791 -1.8745 -1.7944 -1.7870 -1.5859 -1.5830 -1.5081 -1.5059 0.7310 0.7331 1.0991 1.1017 1.2304 1.2354 1.3670 1.3726 1.5977 1.6033 1.8932 1.9002 2.0362 2.0382 2.1175 2.1204 2.3443 2.3468 2.7779 2.7793 2.9568 2.9614 3.1642 3.1667 3.4217 3.4261 3.5500 3.5548 3.8211 3.8232 3.8452 3.8477 7.2031 7.2053 7.4867 7.4889 7.9944 7.9955 9.1499 9.1537 9.2733 9.2865 9.4288 9.4379 10.8062 10.8084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 5628 PWs) bands (ev): -22.9240 -22.9240 -16.6070 -16.6070 -16.6069 -16.6069 -14.0676 -14.0676 -14.0673 -14.0673 -13.6260 -13.6260 -13.4586 -13.4586 -13.3777 -13.3776 -13.3728 -13.3728 -6.6933 -6.6933 -6.4693 -6.4693 -6.4239 -6.4239 -5.8472 -5.8472 -5.8346 -5.8345 -2.9691 -2.9691 -1.9958 -1.9958 -1.8622 -1.8592 -1.8493 -1.8493 -1.5395 -1.5372 -1.5305 -1.5305 0.4036 0.4036 1.1386 1.1479 1.1479 1.1539 1.6304 1.6304 1.7132 1.7132 1.8235 1.8415 1.8415 1.8485 2.1904 2.1973 2.2010 2.2010 2.9004 2.9004 2.9681 2.9681 3.3859 3.3931 3.3952 3.3952 3.4598 3.4598 3.9534 3.9548 3.9548 3.9563 7.3787 7.3787 7.3810 7.3812 7.8307 7.8307 9.1117 9.1117 9.3074 9.3098 9.3434 9.3434 10.9210 10.9210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1971 ( 5595 PWs) bands (ev): -22.9239 -22.9239 -16.6065 -16.6064 -16.6064 -16.6063 -14.0772 -14.0771 -14.0759 -14.0756 -13.6352 -13.6352 -13.4488 -13.4488 -13.3683 -13.3665 -13.3634 -13.3618 -6.6995 -6.6974 -6.4800 -6.4760 -6.4297 -6.4286 -5.8507 -5.8502 -5.8362 -5.8348 -2.8911 -2.8910 -2.1263 -2.1263 -1.8566 -1.8445 -1.8157 -1.8040 -1.5388 -1.5305 -1.5166 -1.5095 0.5881 0.5904 1.0344 1.0369 1.2222 1.2279 1.2610 1.2652 1.6389 1.6401 1.8698 1.8711 2.0179 2.0197 2.2295 2.2384 2.2881 2.2961 2.7532 2.7533 3.1165 3.1178 3.3692 3.3765 3.3899 3.3956 3.4068 3.4075 3.9495 3.9495 3.9538 3.9542 7.4709 7.4733 7.4765 7.4786 7.6614 7.6616 9.2200 9.2537 9.2640 9.2981 9.3437 9.3445 10.8530 10.8538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1971 ( 5608 PWs) bands (ev): -22.9382 -22.9382 -16.7971 -16.7971 -16.6780 -16.6780 -14.2909 -14.2906 -14.0566 -14.0566 -13.2849 -13.2813 -13.2537 -13.2487 -13.1501 -13.1453 -13.1263 -13.1229 -6.7186 -6.7114 -6.5554 -6.5315 -6.4733 -6.4667 -6.4223 -6.4057 -6.1352 -6.1342 -2.3752 -2.3658 -2.1347 -2.1285 -2.0269 -2.0104 -1.9292 -1.9185 -1.8200 -1.8126 -1.5790 -1.5715 0.6110 0.6113 1.0885 1.0917 1.2915 1.2990 1.5404 1.5424 1.6716 1.6728 1.8745 1.8767 1.9466 1.9514 2.1614 2.1698 2.5277 2.5286 2.6232 2.6281 2.7563 2.7614 2.9432 2.9455 3.5984 3.6008 3.6767 3.6795 3.9489 3.9525 4.0102 4.0159 6.5150 6.5164 7.3859 7.3877 8.6437 8.6600 8.9722 8.9966 9.2836 9.3030 9.5374 9.5676 10.5110 10.5177 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 0.0000 0.0000 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 0.3849-0.1971 ( 5602 PWs) bands (ev): -22.9300 -22.9300 -16.7117 -16.7117 -16.6165 -16.6165 -14.1970 -14.1966 -14.0726 -14.0725 -13.5040 -13.5025 -13.3958 -13.3936 -13.2625 -13.2604 -13.1809 -13.1796 -6.7163 -6.7125 -6.4930 -6.4873 -6.4383 -6.4327 -6.2091 -6.2021 -5.9414 -5.9409 -2.6576 -2.6500 -2.1498 -2.1435 -1.9537 -1.9513 -1.8316 -1.8210 -1.6604 -1.6494 -1.4823 -1.4761 0.9134 0.9149 1.0723 1.0774 1.2237 1.2285 1.3778 1.3895 1.7259 1.7331 1.9174 1.9202 1.9390 1.9471 2.0556 2.0605 2.4125 2.4138 2.7801 2.7855 2.9946 2.9990 3.0939 3.0988 3.2734 3.2815 3.5121 3.5197 3.7425 3.7433 3.8403 3.8458 6.9517 6.9528 7.4823 7.4850 8.2694 8.2731 9.0984 9.1314 9.4005 9.4078 9.4486 9.4779 10.6271 10.6345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1971 ( 5600 PWs) bands (ev): -22.9260 -22.9260 -16.6587 -16.6587 -16.5928 -16.5928 -14.1354 -14.1350 -14.0643 -14.0642 -13.5936 -13.5929 -13.4701 -13.4693 -13.3244 -13.3235 -13.2587 -13.2580 -6.7104 -6.7086 -6.4886 -6.4859 -6.4276 -6.4251 -6.0015 -5.9998 -5.8576 -5.8573 -2.8003 -2.7963 -2.1531 -2.1497 -1.8904 -1.8833 -1.8125 -1.8087 -1.5686 -1.5625 -1.4859 -1.4807 0.7510 0.7543 1.0571 1.0583 1.1984 1.2035 1.3905 1.3949 1.6576 1.6634 1.8805 1.8849 1.9604 1.9636 2.1792 2.1824 2.3123 2.3142 2.8077 2.8099 2.9628 2.9669 3.1312 3.1365 3.4364 3.4409 3.5550 3.5562 3.8260 3.8282 3.8382 3.8419 7.1974 7.1988 7.4901 7.4920 7.9840 7.9853 9.1486 9.1745 9.2720 9.2994 9.4794 9.4807 10.7491 10.7530 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 0.0000 0.0000 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 4.5886 ev ! total energy = -364.82690348 Ry Harris-Foulkes estimate = -364.82690349 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -116.67298558 Ry hartree contribution = 97.29745365 Ry xc contribution = -83.06558262 Ry ewald contribution = -262.38578893 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file KAlxSO4x2.save init_run : 5.14s CPU 2.80s WALL ( 1 calls) electrons : 168.38s CPU 92.29s WALL ( 1 calls) Called by init_run: wfcinit : 3.53s CPU 1.87s WALL ( 1 calls) potinit : 0.31s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 137.10s CPU 75.37s WALL ( 15 calls) sum_band : 24.42s CPU 13.32s WALL ( 15 calls) v_of_rho : 0.23s CPU 0.12s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.23s CPU 0.11s WALL ( 16 calls) newd : 6.42s CPU 3.39s WALL ( 16 calls) mix_rho : 0.33s CPU 0.18s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.28s WALL ( 527 calls) cegterg : 131.96s CPU 72.70s WALL ( 255 calls) Called by sum_band: sum_band:bec : 4.70s CPU 2.37s WALL ( 255 calls) addusdens : 3.45s CPU 2.33s WALL ( 15 calls) Called by *egterg: h_psi : 75.44s CPU 40.48s WALL ( 1071 calls) s_psi : 8.83s CPU 4.57s WALL ( 1071 calls) g_psi : 0.18s CPU 0.08s WALL ( 799 calls) cdiaghg : 34.04s CPU 20.08s WALL ( 1054 calls) cegterg:over : 6.61s CPU 3.57s WALL ( 799 calls) cegterg:upda : 4.34s CPU 2.39s WALL ( 799 calls) cegterg:last : 1.20s CPU 0.78s WALL ( 255 calls) cdiaghg:chol : 1.98s CPU 1.16s WALL ( 1054 calls) cdiaghg:inve : 1.31s CPU 0.76s WALL ( 1054 calls) cdiaghg:para : 2.40s CPU 1.45s WALL ( 2108 calls) Called by h_psi: h_psi:vloc : 57.26s CPU 30.94s WALL ( 1071 calls) h_psi:vnl : 17.95s CPU 9.42s WALL ( 1071 calls) add_vuspsi : 10.42s CPU 5.42s WALL ( 1071 calls) General routines calbec : 10.32s CPU 5.43s WALL ( 1326 calls) fft : 0.66s CPU 0.35s WALL ( 480 calls) ffts : 0.06s CPU 0.04s WALL ( 124 calls) fftw : 64.35s CPU 34.80s WALL ( 285536 calls) interpolate : 0.18s CPU 0.10s WALL ( 124 calls) Parallel routines fft_scatter : 31.52s CPU 17.06s WALL ( 286140 calls) PWSCF : 2m58.14s CPU 1m40.79s WALL This run was terminated on: 5:58:35 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=