Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 33 9 2875 1265 185 Max 58 34 10 2882 1280 190 Sum 4153 2407 673 207171 91647 13349 bravais-lattice index = 14 lattice parameter (alat) = 13.6463 a.u. unit-cell volume = 2105.0289 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 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)= 13.646278 celldm(2)= 1.000000 celldm(3)= 0.956500 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 0.956500 ) 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 1.045479 ) 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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) Si 4.00 28.08550 Si( 1.00) 6 Sym. Ops. (no inversion) found ( 4 have fractional translation) (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3188332 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3188332 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3188332 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3188332 ) 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= 13 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 0.2613697), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5227394), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2613697), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.5227394), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2613697), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5227394), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2613697), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5227394), wk = 0.0937500 k( 13) = ( 0.0000000 0.2886751 -0.2613697), 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 = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 13) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 Dense grid: 207171 G-vectors FFT dimensions: ( 80, 80, 75) Smooth grid: 91647 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 324, 116) NL pseudopotentials 0.92 Mb ( 162, 372) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2878) G-vector shells 0.01 Mb ( 1436) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.29 Mb ( 324, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.32 Mb ( 372, 2, 116) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 95.99668, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 16.5 secs total energy = -457.05680854 Ry Harris-Foulkes estimate = -460.74258022 Ry estimated scf accuracy < 5.16806684 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-03, avg # of iterations = 3.2 total cpu time spent up to now is 26.9 secs total energy = -458.58721565 Ry Harris-Foulkes estimate = -460.44669832 Ry estimated scf accuracy < 3.67707365 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-03, avg # of iterations = 1.1 total cpu time spent up to now is 33.2 secs total energy = -458.55119193 Ry Harris-Foulkes estimate = -458.88599946 Ry estimated scf accuracy < 0.50365412 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-04, avg # of iterations = 4.4 total cpu time spent up to now is 45.1 secs total energy = -459.29836163 Ry Harris-Foulkes estimate = -459.74005298 Ry estimated scf accuracy < 1.29848620 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-04, avg # of iterations = 1.1 total cpu time spent up to now is 51.5 secs total energy = -459.21075287 Ry Harris-Foulkes estimate = -459.33810471 Ry estimated scf accuracy < 0.47699784 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-04, avg # of iterations = 3.0 total cpu time spent up to now is 60.3 secs total energy = -459.33512935 Ry Harris-Foulkes estimate = -459.33468315 Ry estimated scf accuracy < 0.01484092 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 8.9 total cpu time spent up to now is 74.3 secs total energy = -459.33716035 Ry Harris-Foulkes estimate = -459.33879823 Ry estimated scf accuracy < 0.01425774 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-05, avg # of iterations = 1.0 total cpu time spent up to now is 80.9 secs total energy = -459.33413560 Ry Harris-Foulkes estimate = -459.33727694 Ry estimated scf accuracy < 0.01036952 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 1.8 total cpu time spent up to now is 87.5 secs total energy = -459.33354459 Ry Harris-Foulkes estimate = -459.33481274 Ry estimated scf accuracy < 0.00260828 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-06, avg # of iterations = 5.1 total cpu time spent up to now is 98.9 secs total energy = -459.33493910 Ry Harris-Foulkes estimate = -459.33492803 Ry estimated scf accuracy < 0.00023408 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-07, avg # of iterations = 1.7 total cpu time spent up to now is 105.4 secs total energy = -459.33487187 Ry Harris-Foulkes estimate = -459.33494410 Ry estimated scf accuracy < 0.00025433 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-07, avg # of iterations = 1.0 total cpu time spent up to now is 111.9 secs total energy = -459.33480847 Ry Harris-Foulkes estimate = -459.33487724 Ry estimated scf accuracy < 0.00012256 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 3.0 total cpu time spent up to now is 122.0 secs total energy = -459.33485247 Ry Harris-Foulkes estimate = -459.33486706 Ry estimated scf accuracy < 0.00002722 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-08, avg # of iterations = 4.0 total cpu time spent up to now is 130.4 secs total energy = -459.33485834 Ry Harris-Foulkes estimate = -459.33485914 Ry estimated scf accuracy < 0.00000528 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-09, avg # of iterations = 3.2 total cpu time spent up to now is 139.7 secs total energy = -459.33485907 Ry Harris-Foulkes estimate = -459.33486058 Ry estimated scf accuracy < 0.00000519 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-09, avg # of iterations = 1.0 total cpu time spent up to now is 146.0 secs total energy = -459.33488900 Ry Harris-Foulkes estimate = -459.33485937 Ry estimated scf accuracy < 0.00000339 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-09, avg # of iterations = 4.0 total cpu time spent up to now is 158.0 secs total energy = -459.33492081 Ry Harris-Foulkes estimate = -459.33492367 Ry estimated scf accuracy < 0.00021181 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-09, avg # of iterations = 1.0 total cpu time spent up to now is 164.7 secs total energy = -459.33493149 Ry Harris-Foulkes estimate = -459.33492083 Ry estimated scf accuracy < 0.00020558 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-09, avg # of iterations = 4.0 total cpu time spent up to now is 174.0 secs total energy = -459.33492370 Ry Harris-Foulkes estimate = -459.33493252 Ry estimated scf accuracy < 0.00024122 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-09, avg # of iterations = 1.0 total cpu time spent up to now is 180.8 secs total energy = -459.33498364 Ry Harris-Foulkes estimate = -459.33492377 Ry estimated scf accuracy < 0.00022321 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-09, avg # of iterations = 3.9 total cpu time spent up to now is 192.0 secs total energy = -459.33483342 Ry Harris-Foulkes estimate = -459.33498956 Ry estimated scf accuracy < 0.00042620 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-09, avg # of iterations = 4.0 total cpu time spent up to now is 204.1 secs total energy = -459.33485132 Ry Harris-Foulkes estimate = -459.33487139 Ry estimated scf accuracy < 0.00004196 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-09, avg # of iterations = 4.0 total cpu time spent up to now is 215.5 secs total energy = -459.33485849 Ry Harris-Foulkes estimate = -459.33485855 Ry estimated scf accuracy < 0.00000010 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 4.1 total cpu time spent up to now is 225.9 secs total energy = -459.33485853 Ry Harris-Foulkes estimate = -459.33485853 Ry estimated scf accuracy < 0.00000002 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-11, avg # of iterations = 3.5 total cpu time spent up to now is 233.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11435 PWs) bands (ev): -19.6472 -19.6472 -18.7853 -18.7853 -18.7217 -18.7217 -18.7211 -18.7211 -18.2159 -18.2159 -18.2153 -18.2153 -17.5946 -17.5946 -17.5880 -17.5880 -17.5717 -17.5717 -17.5168 -17.5168 -17.5134 -17.5134 -17.4377 -17.4377 -8.9286 -8.9286 -8.9286 -8.9286 -7.9156 -7.9156 -7.8385 -7.8385 -7.8379 -7.8379 -6.1008 -6.1008 -5.8493 -5.8493 -5.8404 -5.8404 -5.6371 -5.6371 -5.6352 -5.6352 -5.5797 -5.5797 -5.0303 -5.0303 -3.2636 -3.2636 -3.2540 -3.2540 -2.9914 -2.9914 -2.9895 -2.9895 -2.9850 -2.9850 -2.7771 -2.7771 -2.2549 -2.2549 -2.1714 -2.1714 -2.1515 -2.1515 -2.1403 -2.1403 -2.1299 -2.1299 -1.8871 -1.8871 -1.8814 -1.8814 -1.8031 -1.8031 -1.8023 -1.8023 -1.7426 -1.7426 -1.7338 -1.7338 -0.7369 -0.7369 -0.6429 -0.6429 -0.6319 -0.6319 -0.6291 -0.6291 -0.5115 -0.5115 -0.3860 -0.3860 -0.3860 -0.3860 5.5365 5.5365 8.3946 8.3946 8.3948 8.3948 9.0092 9.0092 9.2544 9.2544 9.2656 9.2656 9.2792 9.2792 9.4405 9.4405 9.4409 9.4409 10.0737 10.0737 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 0.2614 ( 11452 PWs) bands (ev): -19.5781 -19.5781 -19.0781 -19.0780 -18.7356 -18.7334 -18.4048 -18.4010 -18.3803 -18.3784 -18.1046 -18.1008 -17.6101 -17.6063 -17.5834 -17.5753 -17.5731 -17.5701 -17.5671 -17.5660 -17.4835 -17.4779 -17.4446 -17.4416 -9.0500 -9.0473 -8.6231 -8.6195 -8.4605 -8.4580 -8.0108 -8.0064 -7.1679 -7.1668 -6.2250 -6.2242 -5.9226 -5.9131 -5.7466 -5.7408 -5.6518 -5.6444 -5.5957 -5.5940 -5.5870 -5.5846 -5.1367 -5.1340 -3.3171 -3.3048 -3.1325 -3.1264 -3.1096 -3.0987 -2.9803 -2.9777 -2.9316 -2.9309 -2.7368 -2.7347 -2.3288 -2.3277 -2.1701 -2.1671 -2.1600 -2.1511 -2.1326 -2.1246 -2.0942 -2.0837 -2.0793 -2.0790 -2.0066 -1.9932 -1.8963 -1.8905 -1.7254 -1.7238 -1.4533 -1.4426 -1.4266 -1.4261 -1.0087 -0.9994 -0.7106 -0.7016 -0.6228 -0.6165 -0.6046 -0.6019 -0.5624 -0.5540 -0.4231 -0.4103 -0.3524 -0.3509 5.8418 5.8418 7.6662 7.6663 8.7492 8.7493 8.9595 8.9697 9.2231 9.2307 9.3814 9.3815 9.4538 9.4539 9.4841 9.4863 10.0032 10.0097 10.0233 10.0249 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 0.0000-0.5227 ( 11416 PWs) bands (ev): -19.3794 -19.3794 -19.3794 -19.3794 -18.5964 -18.5964 -18.5928 -18.5928 -18.1490 -18.1490 -18.1439 -18.1439 -17.6099 -17.6099 -17.6091 -17.6091 -17.5752 -17.5752 -17.5702 -17.5702 -17.4606 -17.4606 -17.4554 -17.4554 -8.8937 -8.8937 -8.8901 -8.8901 -8.2722 -8.2722 -8.2665 -8.2665 -6.5944 -6.5944 -6.5929 -6.5929 -5.8706 -5.8706 -5.8621 -5.8621 -5.5934 -5.5934 -5.5901 -5.5901 -5.3834 -5.3834 -5.3782 -5.3782 -3.2639 -3.2639 -3.2510 -3.2510 -3.0113 -3.0113 -3.0082 -3.0082 -2.7696 -2.7696 -2.7684 -2.7684 -2.3918 -2.3918 -2.3901 -2.3901 -2.1255 -2.1255 -2.1086 -2.1086 -2.0768 -2.0768 -2.0630 -2.0630 -1.9702 -1.9702 -1.9622 -1.9622 -1.4869 -1.4869 -1.4801 -1.4801 -1.0445 -1.0445 -1.0360 -1.0360 -0.9397 -0.9397 -0.9387 -0.9387 -0.4826 -0.4826 -0.4788 -0.4788 -0.4325 -0.4325 -0.4200 -0.4200 6.6453 6.6453 6.6453 6.6453 9.1731 9.1731 9.1742 9.1742 9.2349 9.2349 9.2425 9.2425 9.6378 9.6378 9.6514 9.6514 10.1137 10.1137 10.1185 10.1185 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 0.2887-0.0000 ( 11456 PWs) bands (ev): -19.5686 -19.5686 -18.9788 -18.9786 -18.7402 -18.7402 -18.7248 -18.7230 -18.2124 -18.2085 -18.0881 -18.0874 -17.5960 -17.5945 -17.5856 -17.5826 -17.5575 -17.5555 -17.5250 -17.5200 -17.5051 -17.5046 -17.4407 -17.4405 -9.2447 -9.2444 -8.9263 -8.9234 -7.8587 -7.8587 -7.8291 -7.8259 -7.4263 -7.4259 -6.0406 -6.0387 -6.0144 -6.0139 -5.8914 -5.8906 -5.6491 -5.6485 -5.5849 -5.5834 -5.5802 -5.5801 -5.0706 -5.0694 -3.2814 -3.2812 -3.1951 -3.1932 -3.0362 -3.0271 -2.9750 -2.9733 -2.9699 -2.9685 -2.7270 -2.7248 -2.3437 -2.3430 -2.2322 -2.2290 -2.1953 -2.1947 -2.1406 -2.1349 -2.1210 -2.1192 -1.9320 -1.9318 -1.9151 -1.9138 -1.8577 -1.8556 -1.8506 -1.8496 -1.6680 -1.6645 -1.6467 -1.6411 -0.7580 -0.7538 -0.7296 -0.7269 -0.6133 -0.6047 -0.5848 -0.5810 -0.4619 -0.4519 -0.4198 -0.4142 -0.3221 -0.3172 5.8977 5.8977 7.9648 7.9649 8.3987 8.3997 8.6824 8.6834 9.1234 9.1247 9.1523 9.1605 9.5796 9.5821 9.6891 9.6953 9.7322 9.7334 9.9648 9.9772 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 0.2887 0.2614 ( 11465 PWs) bands (ev): -19.5033 -19.5033 -19.0627 -19.0626 -18.8765 -18.8754 -18.6402 -18.6383 -18.1698 -18.1653 -18.0363 -18.0333 -17.6088 -17.6053 -17.5887 -17.5848 -17.5615 -17.5592 -17.5453 -17.5402 -17.4849 -17.4794 -17.4466 -17.4437 -9.2782 -9.2768 -9.0029 -8.9998 -8.0253 -8.0220 -7.6185 -7.6159 -7.2008 -7.2000 -6.2650 -6.2618 -5.9333 -5.9257 -5.8721 -5.8662 -5.6549 -5.6526 -5.6178 -5.6171 -5.5260 -5.5211 -5.1557 -5.1535 -3.3057 -3.2969 -3.1777 -3.1756 -3.0745 -3.0665 -2.9769 -2.9749 -2.9276 -2.9223 -2.7165 -2.7152 -2.4542 -2.4509 -2.2365 -2.2311 -2.1879 -2.1747 -2.1191 -2.1078 -2.1024 -2.1009 -1.9601 -1.9552 -1.9475 -1.9386 -1.8781 -1.8731 -1.7473 -1.7463 -1.6926 -1.6876 -1.4780 -1.4753 -0.9324 -0.9293 -0.7934 -0.7888 -0.6129 -0.6108 -0.5433 -0.5353 -0.4366 -0.4299 -0.3604 -0.3554 -0.3277 -0.3196 6.1766 6.1766 7.8446 7.8447 8.2180 8.2181 8.7232 8.7243 8.9622 8.9640 9.3668 9.3747 9.5033 9.5046 9.6831 9.6844 9.8503 9.8624 9.9016 9.9069 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 0.2887-0.5227 ( 11426 PWs) bands (ev): -19.3188 -19.3188 -19.3187 -19.3187 -18.7647 -18.7647 -18.7628 -18.7628 -18.0461 -18.0461 -18.0426 -18.0426 -17.6108 -17.6108 -17.6104 -17.6104 -17.5572 -17.5572 -17.5510 -17.5510 -17.4620 -17.4620 -17.4569 -17.4569 -9.2061 -9.2061 -9.2045 -9.2045 -7.8171 -7.8171 -7.8137 -7.8137 -6.6675 -6.6675 -6.6651 -6.6651 -5.8929 -5.8929 -5.8852 -5.8852 -5.6530 -5.6530 -5.6495 -5.6495 -5.3510 -5.3510 -5.3471 -5.3471 -3.2640 -3.2640 -3.2542 -3.2542 -3.0302 -3.0302 -3.0258 -3.0258 -2.8105 -2.8105 -2.8046 -2.8046 -2.3933 -2.3933 -2.3894 -2.3894 -2.1557 -2.1557 -2.1432 -2.1432 -2.0007 -2.0007 -1.9905 -1.9905 -1.9405 -1.9405 -1.9318 -1.9318 -1.6177 -1.6177 -1.6105 -1.6105 -1.2941 -1.2941 -1.2915 -1.2915 -0.7105 -0.7105 -0.7027 -0.7027 -0.4264 -0.4264 -0.4178 -0.4178 -0.3602 -0.3602 -0.3501 -0.3501 6.9235 6.9235 6.9236 6.9236 8.6052 8.6053 8.6064 8.6065 9.2093 9.2093 9.2159 9.2159 9.4471 9.4472 9.4534 9.4535 9.8717 9.8717 9.8746 9.8746 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 = 0.0000-0.5774 0.0000 ( 11444 PWs) bands (ev): -19.4119 -19.4119 -19.2261 -19.2261 -18.7420 -18.7420 -18.7264 -18.7264 -18.2053 -18.2053 -18.0047 -18.0047 -17.5935 -17.5935 -17.5752 -17.5752 -17.5527 -17.5527 -17.5321 -17.5321 -17.4847 -17.4847 -17.4433 -17.4433 -9.4574 -9.4574 -8.9210 -8.9210 -7.8550 -7.8550 -7.8166 -7.8166 -6.9769 -6.9769 -6.2450 -6.2450 -5.9386 -5.9386 -5.9294 -5.9294 -5.7578 -5.7578 -5.5503 -5.5503 -5.5294 -5.5294 -5.1171 -5.1171 -3.2992 -3.2992 -3.1185 -3.1185 -3.0216 -3.0216 -2.9529 -2.9529 -2.9388 -2.9388 -2.7301 -2.7301 -2.5794 -2.5794 -2.2463 -2.2463 -2.2415 -2.2415 -2.1712 -2.1712 -2.0365 -2.0365 -1.9934 -1.9934 -1.8976 -1.8976 -1.8502 -1.8502 -1.7645 -1.7645 -1.7431 -1.7431 -1.5526 -1.5526 -0.7909 -0.7909 -0.7255 -0.7255 -0.6790 -0.6790 -0.6599 -0.6599 -0.4215 -0.4215 -0.3001 -0.3001 -0.2746 -0.2746 6.7767 6.7767 6.8894 6.8894 8.3899 8.3899 8.6186 8.6186 9.1800 9.1800 9.2113 9.2114 9.6066 9.6066 9.7296 9.7296 9.8684 9.8684 10.0346 10.0346 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 = 0.0000-0.5774 0.2614 ( 11454 PWs) bands (ev): -19.3553 -19.3552 -19.1935 -19.1933 -18.8691 -18.8677 -18.8071 -18.8067 -18.0976 -18.0953 -17.9763 -17.9741 -17.6045 -17.6020 -17.5943 -17.5932 -17.5437 -17.5389 -17.5325 -17.5261 -17.4811 -17.4770 -17.4493 -17.4466 -9.4693 -9.4686 -9.1392 -9.1378 -7.6631 -7.6629 -7.5574 -7.5540 -7.0125 -7.0121 -6.4365 -6.4352 -5.9168 -5.9141 -5.8824 -5.8804 -5.7646 -5.7620 -5.6454 -5.6447 -5.4492 -5.4460 -5.1788 -5.1779 -3.3206 -3.3163 -3.1597 -3.1574 -3.0610 -3.0554 -2.9623 -2.9606 -2.8721 -2.8700 -2.8155 -2.8130 -2.5319 -2.5292 -2.2796 -2.2787 -2.2079 -2.1998 -2.1395 -2.1312 -2.0579 -2.0556 -1.9353 -1.9347 -1.8834 -1.8802 -1.8727 -1.8678 -1.7298 -1.7290 -1.7197 -1.7127 -1.6083 -1.6031 -1.1329 -1.1294 -0.6902 -0.6870 -0.5609 -0.5543 -0.4532 -0.4516 -0.4347 -0.4340 -0.2938 -0.2930 -0.2780 -0.2758 7.0289 7.0290 7.0877 7.0878 8.2657 8.2665 8.5222 8.5232 8.9116 8.9167 8.9441 8.9458 9.4784 9.4793 9.5317 9.5317 9.7658 9.7798 9.9003 9.9093 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 = 0.0000-0.5774-0.5227 ( 11488 PWs) bands (ev): -19.2194 -19.2194 -19.2191 -19.2191 -18.9393 -18.9393 -18.9383 -18.9383 -17.9779 -17.9779 -17.9776 -17.9776 -17.6117 -17.6117 -17.6116 -17.6116 -17.5344 -17.5344 -17.5274 -17.5274 -17.4652 -17.4652 -17.4603 -17.4603 -9.3929 -9.3929 -9.3927 -9.3927 -7.3963 -7.3963 -7.3944 -7.3944 -6.8399 -6.8399 -6.8386 -6.8386 -5.8769 -5.8769 -5.8733 -5.8733 -5.7383 -5.7383 -5.7362 -5.7362 -5.3195 -5.3195 -5.3173 -5.3173 -3.2661 -3.2661 -3.2636 -3.2636 -3.0718 -3.0718 -3.0676 -3.0676 -2.8033 -2.8033 -2.8026 -2.8026 -2.3997 -2.3997 -2.3976 -2.3976 -2.1627 -2.1627 -2.1587 -2.1587 -1.9643 -1.9643 -1.9575 -1.9575 -1.8990 -1.8990 -1.8931 -1.8931 -1.6872 -1.6872 -1.6812 -1.6812 -1.4771 -1.4771 -1.4750 -1.4750 -0.6073 -0.6073 -0.6049 -0.6049 -0.3738 -0.3738 -0.3632 -0.3632 -0.2795 -0.2795 -0.2747 -0.2747 7.6053 7.6053 7.6055 7.6055 7.7515 7.7515 7.7522 7.7522 8.9491 8.9491 8.9495 8.9495 9.4062 9.4062 9.4087 9.4087 9.7258 9.7258 9.7268 9.7268 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 0.4330-0.0000 ( 11455 PWs) bands (ev): -19.4261 -19.4261 -19.1705 -19.1702 -18.9227 -18.9224 -18.5289 -18.5257 -18.2884 -18.2837 -17.9868 -17.9867 -17.5918 -17.5902 -17.5813 -17.5775 -17.5653 -17.5631 -17.5086 -17.5061 -17.4942 -17.4929 -17.4434 -17.4432 -9.5023 -9.5022 -8.7535 -8.7493 -8.2474 -8.2432 -7.5267 -7.5261 -6.9641 -6.9631 -6.3346 -6.3341 -5.9361 -5.9336 -5.8519 -5.8513 -5.7601 -5.7594 -5.5761 -5.5743 -5.5365 -5.5360 -5.1139 -5.1128 -3.3094 -3.3093 -3.0879 -3.0849 -3.0415 -3.0341 -2.9597 -2.9514 -2.9293 -2.9252 -2.7640 -2.7617 -2.5685 -2.5664 -2.2276 -2.2218 -2.1740 -2.1699 -2.1623 -2.1526 -2.1516 -2.1491 -2.0619 -2.0533 -1.8709 -1.8656 -1.8243 -1.8231 -1.7780 -1.7719 -1.7527 -1.7514 -1.4348 -1.4310 -0.9986 -0.9921 -0.7141 -0.7097 -0.6953 -0.6892 -0.5087 -0.5059 -0.4080 -0.4049 -0.3477 -0.3447 -0.2683 -0.2682 6.5428 6.5428 7.5722 7.5724 7.6138 7.6139 8.8953 8.8967 8.9425 8.9431 9.5021 9.5039 9.7234 9.7237 9.7692 9.7813 9.8523 9.8532 9.9427 9.9485 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 0.4330 0.2614 ( 11452 PWs) bands (ev): -19.3694 -19.3692 -19.1269 -19.1264 -19.0024 -19.0016 -18.7150 -18.7135 -18.1220 -18.1179 -17.9658 -17.9641 -17.6053 -17.6025 -17.5951 -17.5927 -17.5500 -17.5474 -17.5191 -17.5134 -17.4848 -17.4794 -17.4494 -17.4467 -9.5007 -9.5001 -9.0817 -9.0793 -7.8606 -7.8578 -7.3323 -7.3298 -7.0454 -7.0434 -6.4762 -6.4740 -5.9098 -5.9088 -5.8593 -5.8575 -5.7623 -5.7609 -5.6584 -5.6561 -5.4538 -5.4504 -5.1766 -5.1753 -3.3330 -3.3293 -3.1516 -3.1486 -3.0776 -3.0739 -2.9238 -2.9219 -2.8999 -2.8952 -2.7943 -2.7924 -2.5201 -2.5177 -2.2877 -2.2856 -2.2394 -2.2337 -2.1190 -2.1102 -2.0412 -2.0361 -1.9880 -1.9862 -1.8749 -1.8684 -1.8177 -1.8140 -1.7761 -1.7744 -1.7459 -1.7445 -1.5467 -1.5438 -1.1621 -1.1565 -0.6970 -0.6901 -0.5868 -0.5788 -0.4567 -0.4543 -0.3640 -0.3611 -0.3367 -0.3354 -0.2655 -0.2609 6.7831 6.7832 7.7284 7.7290 7.8049 7.8060 8.3645 8.3652 8.8728 8.8764 9.1027 9.1040 9.4820 9.4886 9.6149 9.6277 9.7605 9.7699 9.9165 9.9211 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 0.4330-0.5227 ( 11462 PWs) bands (ev): -19.2194 -19.2194 -19.2191 -19.2191 -18.9393 -18.9393 -18.9382 -18.9382 -17.9789 -17.9789 -17.9771 -17.9771 -17.6112 -17.6112 -17.6111 -17.6111 -17.5345 -17.5345 -17.5274 -17.5274 -17.4656 -17.4656 -17.4606 -17.4606 -9.3933 -9.3933 -9.3925 -9.3925 -7.3948 -7.3948 -7.3920 -7.3920 -6.8430 -6.8430 -6.8408 -6.8408 -5.8742 -5.8742 -5.8686 -5.8686 -5.7435 -5.7435 -5.7394 -5.7394 -5.3184 -5.3184 -5.3161 -5.3161 -3.2917 -3.2917 -3.2875 -3.2875 -3.0340 -3.0340 -3.0258 -3.0258 -2.8123 -2.8123 -2.8093 -2.8093 -2.4036 -2.4036 -2.4008 -2.4008 -2.1395 -2.1395 -2.1323 -2.1323 -2.0237 -2.0237 -2.0165 -2.0165 -1.8391 -1.8391 -1.8317 -1.8317 -1.7088 -1.7088 -1.7023 -1.7023 -1.5036 -1.5036 -1.4990 -1.4990 -0.5609 -0.5609 -0.5579 -0.5579 -0.4111 -0.4110 -0.3996 -0.3996 -0.2733 -0.2733 -0.2659 -0.2659 7.4302 7.4302 7.4307 7.4307 8.1948 8.1948 8.1952 8.1952 8.4894 8.4894 8.4920 8.4920 9.5194 9.5194 9.5263 9.5263 9.6311 9.6311 9.6387 9.6387 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 0.2887-0.2614 ( 11465 PWs) bands (ev): -19.5033 -19.5033 -19.0627 -19.0626 -18.8765 -18.8754 -18.6402 -18.6383 -18.1698 -18.1653 -18.0363 -18.0333 -17.6088 -17.6053 -17.5887 -17.5848 -17.5615 -17.5592 -17.5453 -17.5403 -17.4849 -17.4794 -17.4466 -17.4437 -9.2782 -9.2768 -9.0029 -8.9998 -8.0253 -8.0220 -7.6185 -7.6159 -7.2008 -7.2000 -6.2650 -6.2618 -5.9333 -5.9257 -5.8721 -5.8662 -5.6549 -5.6526 -5.6178 -5.6171 -5.5260 -5.5211 -5.1557 -5.1535 -3.3057 -3.2969 -3.1777 -3.1756 -3.0745 -3.0665 -2.9769 -2.9749 -2.9276 -2.9223 -2.7165 -2.7152 -2.4542 -2.4509 -2.2365 -2.2311 -2.1879 -2.1747 -2.1191 -2.1078 -2.1024 -2.1009 -1.9601 -1.9552 -1.9475 -1.9386 -1.8781 -1.8731 -1.7473 -1.7463 -1.6926 -1.6876 -1.4780 -1.4753 -0.9324 -0.9293 -0.7934 -0.7888 -0.6129 -0.6108 -0.5434 -0.5353 -0.4366 -0.4299 -0.3604 -0.3554 -0.3277 -0.3196 6.1766 6.1766 7.8446 7.8447 8.2180 8.2180 8.7233 8.7244 8.9622 8.9640 9.3668 9.3747 9.5032 9.5045 9.6831 9.6844 9.8503 9.8623 9.9015 9.9069 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 2.6907 ev ! total energy = -459.33485852 Ry Harris-Foulkes estimate = -459.33485853 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -406.32757970 Ry hartree contribution = 245.63787240 Ry xc contribution = -129.71101800 Ry ewald contribution = -168.93413323 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 25 iterations Writing output data file SiO2.save init_run : 7.08s CPU 3.87s WALL ( 1 calls) electrons : 355.75s CPU 227.37s WALL ( 1 calls) Called by init_run: wfcinit : 5.89s CPU 3.14s WALL ( 1 calls) potinit : 0.22s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 285.68s CPU 189.76s WALL ( 25 calls) sum_band : 59.00s CPU 31.42s WALL ( 25 calls) v_of_rho : 0.60s CPU 0.31s WALL ( 26 calls) v_h : 0.04s CPU 0.02s WALL ( 26 calls) v_xc : 0.55s CPU 0.28s WALL ( 26 calls) newd : 9.77s CPU 5.47s WALL ( 26 calls) mix_rho : 0.45s CPU 0.24s WALL ( 25 calls) Called by c_bands: init_us_2 : 0.75s CPU 0.36s WALL ( 663 calls) cegterg : 276.90s CPU 185.25s WALL ( 325 calls) Called by sum_band: sum_band:bec : 9.26s CPU 4.70s WALL ( 325 calls) addusdens : 2.64s CPU 1.75s WALL ( 25 calls) Called by *egterg: h_psi : 193.40s CPU 118.53s WALL ( 1338 calls) s_psi : 16.11s CPU 10.03s WALL ( 1338 calls) g_psi : 0.22s CPU 0.14s WALL ( 1000 calls) cdiaghg : 46.08s CPU 39.91s WALL ( 1325 calls) cegterg:over : 9.06s CPU 7.69s WALL ( 1000 calls) cegterg:upda : 7.04s CPU 5.11s WALL ( 1000 calls) cegterg:last : 1.96s CPU 1.93s WALL ( 351 calls) cdiaghg:chol : 2.09s CPU 1.86s WALL ( 1325 calls) cdiaghg:inve : 1.42s CPU 1.27s WALL ( 1325 calls) cdiaghg:para : 3.00s CPU 2.78s WALL ( 2650 calls) Called by h_psi: h_psi:vloc : 156.59s CPU 95.66s WALL ( 1338 calls) h_psi:vnl : 36.38s CPU 22.60s WALL ( 1338 calls) add_vuspsi : 19.81s CPU 12.19s WALL ( 1338 calls) General routines calbec : 24.36s CPU 14.37s WALL ( 1663 calls) fft : 1.57s CPU 0.83s WALL ( 790 calls) ffts : 0.15s CPU 0.09s WALL ( 204 calls) fftw : 183.16s CPU 109.11s WALL ( 509656 calls) interpolate : 0.53s CPU 0.28s WALL ( 204 calls) Parallel routines fft_scatter : 121.12s CPU 73.83s WALL ( 510650 calls) PWSCF : 6m 7.93s CPU 4m 4.77s WALL This run was terminated on: 17:17: 8 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=