Program PWSCF v.5.1.1 starts on 28Jul2015 at 0:31:45 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 60 35 9 2350 1029 157 Max 61 36 10 2354 1046 164 Sum 1921 1123 313 75275 33183 5147 bravais-lattice index = 14 lattice parameter (alat) = 9.2899 a.u. unit-cell volume = 763.4467 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 47.0000 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)= 9.289893 celldm(2)= 1.000000 celldm(3)= 1.099552 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 1.099552 ) 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 0.909461 ) PseudoPot. # 1 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 PseudoPot. # 2 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 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, 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 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) 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 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3665175 ) 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 ) ( 0.3665175 ) 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 ) ( -0.3665175 ) 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 ) ( 0.3665175 ) 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: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 -E -1 -2C3 -3 -4 Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1818922), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3637844), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.1818922), wk = 0.0333333 k( 6) = ( 0.0000000 0.1924501 0.3637844), wk = 0.0333333 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.1818922), wk = 0.0333333 k( 9) = ( 0.0000000 0.3849002 0.3637844), wk = 0.0333333 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.1818922), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.3637844), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.1818922), wk = 0.0666667 k( 15) = ( 0.1666667 0.2886751 0.3637844), wk = 0.0666667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.1818922), wk = 0.0666667 k( 18) = ( 0.1666667 0.4811252 0.3637844), wk = 0.0666667 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.1818922), wk = 0.0222222 k( 21) = ( 0.3333333 0.5773503 0.3637844), wk = 0.0222222 k( 22) = ( 0.0000000 0.1924501 -0.1818922), wk = 0.0333333 k( 23) = ( 0.0000000 0.1924501 -0.3637844), wk = 0.0333333 k( 24) = ( 0.0000000 0.3849002 -0.1818922), wk = 0.0333333 k( 25) = ( 0.0000000 0.3849002 -0.3637844), wk = 0.0333333 k( 26) = ( -0.1666667 0.4811252 -0.1818922), wk = 0.0666667 k( 27) = ( -0.1666667 0.4811252 -0.3637844), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0333333 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0333333 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0333333 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0333333 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0333333 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0666667 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0666667 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0666667 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0666667 k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 21) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 k( 22) = ( 0.0000000 0.1666667 -0.2000000), wk = 0.0333333 k( 23) = ( 0.0000000 0.1666667 -0.4000000), wk = 0.0333333 k( 24) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0333333 k( 25) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0333333 k( 26) = ( -0.1666667 0.5000000 -0.2000000), wk = 0.0666667 k( 27) = ( -0.1666667 0.5000000 -0.4000000), wk = 0.0666667 Dense grid: 75275 G-vectors FFT dimensions: ( 54, 54, 60) Smooth grid: 33183 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 262, 58) NL pseudopotentials 0.25 Mb ( 131, 126) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2354) G-vector shells 0.01 Mb ( 1081) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.93 Mb ( 262, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.22 Mb ( 126, 2, 58) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 47.99834, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 33.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 11.6 secs total energy = -225.76229655 Ry Harris-Foulkes estimate = -226.72343098 Ry estimated scf accuracy < 2.41433153 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.03E-03, avg # of iterations = 2.2 total cpu time spent up to now is 15.8 secs total energy = -225.67441535 Ry Harris-Foulkes estimate = -225.94490395 Ry estimated scf accuracy < 0.51101735 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 4.7 total cpu time spent up to now is 23.7 secs total energy = -225.96967038 Ry Harris-Foulkes estimate = -226.20092914 Ry estimated scf accuracy < 0.41037563 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.55E-04, avg # of iterations = 3.4 total cpu time spent up to now is 28.4 secs total energy = -226.03217801 Ry Harris-Foulkes estimate = -226.03353160 Ry estimated scf accuracy < 0.02865548 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.97E-05, avg # of iterations = 4.6 total cpu time spent up to now is 36.9 secs total energy = -226.08831431 Ry Harris-Foulkes estimate = -226.16062841 Ry estimated scf accuracy < 0.24511788 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.97E-05, avg # of iterations = 3.4 total cpu time spent up to now is 43.7 secs total energy = -226.07575870 Ry Harris-Foulkes estimate = -226.10130844 Ry estimated scf accuracy < 0.05539567 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.97E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48.1 secs total energy = -226.07778990 Ry Harris-Foulkes estimate = -226.08000182 Ry estimated scf accuracy < 0.00787460 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 4.6 total cpu time spent up to now is 55.4 secs total energy = -226.08418026 Ry Harris-Foulkes estimate = -226.08452467 Ry estimated scf accuracy < 0.00056531 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-06, avg # of iterations = 5.5 total cpu time spent up to now is 62.0 secs total energy = -226.08432347 Ry Harris-Foulkes estimate = -226.08432642 Ry estimated scf accuracy < 0.00001133 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-08, avg # of iterations = 4.1 total cpu time spent up to now is 69.0 secs total energy = -226.08435940 Ry Harris-Foulkes estimate = -226.08435997 Ry estimated scf accuracy < 0.00001154 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-08, avg # of iterations = 1.7 total cpu time spent up to now is 73.1 secs total energy = -226.08435999 Ry Harris-Foulkes estimate = -226.08435991 Ry estimated scf accuracy < 0.00000426 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 76.8 secs total energy = -226.08435980 Ry Harris-Foulkes estimate = -226.08436015 Ry estimated scf accuracy < 0.00000345 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.18E-09, avg # of iterations = 1.0 total cpu time spent up to now is 80.5 secs total energy = -226.08435980 Ry Harris-Foulkes estimate = -226.08435991 Ry estimated scf accuracy < 0.00000245 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.11E-09, avg # of iterations = 1.0 total cpu time spent up to now is 84.3 secs total energy = -226.08435866 Ry Harris-Foulkes estimate = -226.08435986 Ry estimated scf accuracy < 0.00000214 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.46E-09, avg # of iterations = 3.3 total cpu time spent up to now is 90.5 secs total energy = -226.08435946 Ry Harris-Foulkes estimate = -226.08435957 Ry estimated scf accuracy < 0.00000029 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.09E-10, avg # of iterations = 2.4 total cpu time spent up to now is 94.7 secs total energy = -226.08435944 Ry Harris-Foulkes estimate = -226.08435948 Ry estimated scf accuracy < 0.00000008 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 100.9 secs total energy = -226.08435951 Ry Harris-Foulkes estimate = -226.08435951 Ry estimated scf accuracy < 0.00000005 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.71E-11, avg # of iterations = 1.9 total cpu time spent up to now is 104.9 secs total energy = -226.08435950 Ry Harris-Foulkes estimate = -226.08435951 Ry estimated scf accuracy < 0.00000006 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.71E-11, avg # of iterations = 1.0 total cpu time spent up to now is 108.6 secs total energy = -226.08435949 Ry Harris-Foulkes estimate = -226.08435950 Ry estimated scf accuracy < 0.00000004 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.75E-11, avg # of iterations = 2.0 total cpu time spent up to now is 112.7 secs total energy = -226.08435949 Ry Harris-Foulkes estimate = -226.08435949 Ry estimated scf accuracy < 0.00000001 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-11, avg # of iterations = 3.0 total cpu time spent up to now is 118.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4145 PWs) bands (ev): -16.9192 -16.9192 -15.3891 -15.3891 -15.3890 -15.3890 -14.7482 -14.7482 -14.7166 -14.7166 -14.7127 -14.7127 -5.7170 -5.7170 -5.7168 -5.7168 -2.8884 -2.8884 -2.8827 -2.8827 -2.7088 -2.7088 -2.7022 -2.7022 -0.4198 -0.4198 -0.4188 -0.4188 -0.1927 -0.1927 0.0692 0.0692 1.0139 1.0139 1.0399 1.0399 1.0583 1.0583 1.5186 1.5186 1.5209 1.5209 1.8395 1.8395 2.1904 2.1904 2.2009 2.2009 8.5219 8.5219 11.8463 11.8463 11.8628 11.8628 12.3101 12.3101 12.3123 12.3123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1819 ( 4138 PWs) bands (ev): -16.8410 -16.8409 -15.8355 -15.8354 -15.0075 -15.0074 -14.7478 -14.7460 -14.7294 -14.7250 -14.7030 -14.7004 -6.3872 -6.3871 -4.8921 -4.8918 -3.0507 -3.0471 -2.9562 -2.9489 -2.9188 -2.9188 -2.3976 -2.3928 -0.5064 -0.5045 -0.2253 -0.2248 -0.1356 -0.1350 0.1952 0.2030 0.8385 0.8389 0.9471 0.9639 1.0129 1.0276 1.1368 1.1370 1.4915 1.4970 1.9369 1.9413 2.2376 2.2429 2.3904 2.4011 8.9162 8.9162 11.6993 11.7181 11.8650 11.8695 11.9251 11.9272 12.6433 12.6482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3638 ( 4186 PWs) bands (ev): -16.6144 -16.6143 -16.2648 -16.2647 -14.7829 -14.7829 -14.7445 -14.7414 -14.7386 -14.7346 -14.6937 -14.6928 -6.7655 -6.7655 -4.0756 -4.0754 -3.4295 -3.4288 -3.0779 -3.0707 -3.0502 -3.0451 -2.1522 -2.1503 -0.3512 -0.3484 -0.1202 -0.1195 -0.0824 -0.0792 0.4032 0.4052 0.5929 0.6017 0.6727 0.6762 0.7968 0.8153 0.9842 0.9887 1.3307 1.3324 2.1781 2.1864 2.3914 2.4044 2.4057 2.4068 9.8960 9.8960 11.0437 11.0440 11.6425 11.6433 11.9774 11.9932 12.6945 12.7068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 4153 PWs) bands (ev): -16.8378 -16.8378 -15.4826 -15.4818 -15.3784 -15.3769 -14.7730 -14.7712 -14.7329 -14.7294 -14.7191 -14.7162 -5.7563 -5.7547 -5.5359 -5.5351 -2.9275 -2.9204 -2.8931 -2.8901 -2.8195 -2.8174 -2.5501 -2.5447 -0.5524 -0.5432 -0.3613 -0.3597 -0.1630 -0.1594 0.2332 0.2427 0.7544 0.7549 0.9842 1.0029 1.0282 1.0458 1.4580 1.4643 1.5152 1.5203 1.7366 1.7419 2.2503 2.2557 2.2872 2.2900 8.9455 8.9456 11.8253 11.8357 11.8874 11.9005 12.3506 12.3567 12.4549 12.4621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1819 ( 4145 PWs) bands (ev): -16.7644 -16.7643 -15.8307 -15.8306 -15.1002 -15.0996 -14.7669 -14.7664 -14.7327 -14.7311 -14.7176 -14.7149 -6.2441 -6.2436 -4.9014 -4.9004 -3.2246 -3.2187 -2.9302 -2.9258 -2.7372 -2.7329 -2.4198 -2.4161 -0.5824 -0.5768 -0.2304 -0.2296 -0.0929 -0.0889 0.2232 0.2302 0.5634 0.5701 1.0131 1.0240 1.0531 1.0656 1.1656 1.1718 1.6029 1.6082 1.7983 1.8036 2.1554 2.1616 2.4592 2.4692 9.2836 9.2838 11.7524 11.7659 11.9717 11.9824 12.0555 12.0602 12.6546 12.6632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3638 ( 4160 PWs) bands (ev): -16.5539 -16.5537 -16.2211 -16.2209 -14.9082 -14.9078 -14.7680 -14.7649 -14.7386 -14.7352 -14.7100 -14.7084 -6.5668 -6.5666 -4.1832 -4.1808 -3.5979 -3.5930 -2.9775 -2.9718 -2.8871 -2.8817 -2.2010 -2.1991 -0.4846 -0.4816 -0.2080 -0.2049 -0.0585 -0.0577 0.2795 0.2822 0.4609 0.4625 0.8547 0.8634 0.9817 0.9941 1.0887 1.0966 1.4038 1.4096 2.0663 2.0744 2.2362 2.2443 2.4381 2.4456 10.1495 10.1499 11.2376 11.2391 11.7709 11.7752 12.1257 12.1413 12.6390 12.6521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4148 PWs) bands (ev): -16.6191 -16.6190 -15.7402 -15.7395 -15.3544 -15.3528 -14.7992 -14.7982 -14.7594 -14.7556 -14.7363 -14.7335 -5.8298 -5.8283 -5.1167 -5.1157 -3.1634 -3.1625 -2.9338 -2.9284 -2.8536 -2.8511 -2.2440 -2.2409 -0.6381 -0.6290 -0.2648 -0.2585 -0.1310 -0.1267 0.2419 0.2441 0.4307 0.4362 0.8539 0.8632 0.9448 0.9509 1.4143 1.4190 1.4948 1.4982 1.6914 1.6937 2.2712 2.2778 2.4253 2.4272 9.9470 9.9476 11.8532 11.8605 11.9818 11.9921 12.4738 12.4786 12.8156 12.8220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1819 ( 4153 PWs) bands (ev): -16.5661 -16.5658 -15.8547 -15.8543 -15.3079 -15.3062 -14.7908 -14.7895 -14.7521 -14.7501 -14.7390 -14.7374 -5.9558 -5.9543 -4.8743 -4.8736 -3.4542 -3.4496 -2.9233 -2.9197 -2.6193 -2.6178 -2.3038 -2.3027 -0.6415 -0.6349 -0.2735 -0.2681 -0.0925 -0.0908 0.0433 0.0478 0.5111 0.5186 0.9301 0.9430 1.0798 1.0852 1.3380 1.3413 1.4914 1.4952 1.8083 1.8125 2.0660 2.0700 2.4796 2.4864 10.1771 10.1781 11.8077 11.8171 12.1898 12.1915 12.5776 12.5874 12.7801 12.7900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3638 ( 4154 PWs) bands (ev): -16.4303 -16.4299 -16.0755 -16.0751 -15.2269 -15.2261 -14.8025 -14.8001 -14.7494 -14.7482 -14.7312 -14.7301 -6.0832 -6.0826 -4.4853 -4.4834 -3.7763 -3.7722 -2.8770 -2.8729 -2.6014 -2.5995 -2.3175 -2.3151 -0.6472 -0.6448 -0.5108 -0.5093 0.1101 0.1144 0.1761 0.1779 0.4337 0.4390 1.0166 1.0282 1.1252 1.1331 1.3178 1.3211 1.5594 1.5659 1.7445 1.7472 2.0564 2.0586 2.4018 2.4062 10.7827 10.7836 11.7640 11.7666 11.9868 11.9938 12.4994 12.5090 12.6184 12.6287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4132 PWs) bands (ev): -16.4295 -16.4295 -15.9539 -15.9539 -15.3407 -15.3407 -14.8055 -14.8055 -14.7686 -14.7686 -14.7466 -14.7466 -5.8642 -5.8642 -4.8541 -4.8541 -3.3514 -3.3514 -2.9084 -2.9084 -2.8800 -2.8800 -2.0744 -2.0744 -0.5649 -0.5649 -0.3996 -0.3996 -0.1598 -0.1598 0.2315 0.2315 0.4249 0.4249 0.7663 0.7663 0.8442 0.8442 1.4165 1.4165 1.4850 1.4850 1.7354 1.7354 2.2522 2.2522 2.4820 2.4820 10.7856 10.7856 11.5301 11.5301 12.2572 12.2572 12.2719 12.2719 13.0603 13.0604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1819 ( 4150 PWs) bands (ev): -16.4077 -16.4072 -15.9428 -15.9427 -15.3856 -15.3837 -14.8066 -14.8055 -14.7744 -14.7729 -14.7408 -14.7389 -5.8152 -5.8134 -4.8164 -4.8154 -3.5878 -3.5833 -2.9038 -2.9009 -2.6478 -2.6469 -2.2006 -2.1995 -0.6167 -0.6114 -0.5162 -0.5103 -0.0402 -0.0323 0.1754 0.1808 0.5950 0.5974 0.7068 0.7144 1.0063 1.0134 1.3523 1.3556 1.5628 1.5697 1.7631 1.7664 2.1396 2.1405 2.4218 2.4249 10.9745 10.9770 11.5946 11.5988 12.1085 12.1172 12.5596 12.5610 13.0010 13.0118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3638 ( 4172 PWs) bands (ev): -16.3686 -16.3683 -15.9239 -15.9239 -15.4566 -15.4555 -14.8259 -14.8253 -14.7608 -14.7588 -14.7367 -14.7351 -5.7274 -5.7262 -4.7523 -4.7517 -3.8335 -3.8312 -2.8233 -2.8206 -2.4591 -2.4577 -2.4262 -2.4250 -0.6812 -0.6787 -0.6506 -0.6485 0.0687 0.0730 0.3301 0.3342 0.4852 0.4891 0.9210 0.9261 1.2104 1.2161 1.3673 1.3741 1.5511 1.5520 1.8311 1.8321 1.8939 1.8957 2.3373 2.3396 11.3862 11.3894 11.8049 11.8092 12.1694 12.1791 12.4802 12.4870 12.8855 12.8893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4144 PWs) bands (ev): -16.6853 -16.6852 -15.6570 -15.6560 -15.3687 -15.3665 -14.7934 -14.7920 -14.7562 -14.7540 -14.7260 -14.7251 -5.8223 -5.8202 -5.2101 -5.2089 -3.1742 -3.1737 -2.9200 -2.9143 -2.7754 -2.7742 -2.3334 -2.3293 -0.6055 -0.5946 -0.3523 -0.3465 -0.0566 -0.0533 0.3414 0.3521 0.3610 0.3618 0.8753 0.8854 1.0743 1.0833 1.2910 1.2955 1.6025 1.6089 1.6481 1.6526 2.2670 2.2710 2.4012 2.4062 9.6551 9.6553 11.8563 11.8650 12.0050 12.0129 12.4710 12.4768 12.6357 12.6424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1819 ( 4142 PWs) bands (ev): -16.6233 -16.6230 -15.8473 -15.8470 -15.2419 -15.2402 -14.7864 -14.7857 -14.7608 -14.7594 -14.7267 -14.7245 -6.0280 -6.0268 -4.8746 -4.8743 -3.4321 -3.4268 -2.8928 -2.8888 -2.6141 -2.6136 -2.3879 -2.3855 -0.6631 -0.6562 -0.2205 -0.2165 -0.0952 -0.0915 0.1750 0.1776 0.4937 0.5009 0.9365 0.9395 1.0245 1.0295 1.2957 1.3022 1.5965 1.6038 1.7227 1.7304 2.1430 2.1481 2.4465 2.4552 9.9257 9.9261 11.7578 11.7699 12.1561 12.1639 12.3049 12.3139 12.7714 12.7804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3638 ( 4146 PWs) bands (ev): -16.4576 -16.4572 -16.1309 -16.1306 -15.1235 -15.1226 -14.7935 -14.7905 -14.7528 -14.7498 -14.7303 -14.7289 -6.2187 -6.2181 -4.3717 -4.3707 -3.7791 -3.7739 -2.8583 -2.8532 -2.6920 -2.6878 -2.3000 -2.2979 -0.6266 -0.6233 -0.4073 -0.4049 0.0441 0.0455 0.1875 0.1889 0.5006 0.5031 0.9293 0.9372 1.0770 1.0843 1.2831 1.2858 1.5087 1.5152 1.8746 1.8814 2.1652 2.1721 2.3268 2.3341 10.6324 10.6334 11.4980 11.5013 11.9631 11.9691 12.3429 12.3542 12.7212 12.7309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 4154 PWs) bands (ev): -16.4366 -16.4364 -15.9341 -15.9332 -15.3622 -15.3608 -14.8031 -14.8025 -14.7679 -14.7662 -14.7438 -14.7429 -5.8886 -5.8873 -4.7539 -4.7520 -3.5746 -3.5736 -2.8722 -2.8685 -2.7781 -2.7761 -2.0803 -2.0788 -0.5564 -0.5474 -0.3570 -0.3485 -0.2199 -0.2163 0.2735 0.2778 0.4318 0.4341 0.7402 0.7435 0.9227 0.9272 1.2419 1.2468 1.4568 1.4609 1.8496 1.8526 2.2217 2.2255 2.4890 2.4931 10.6719 10.6732 11.7787 11.7833 12.0982 12.1046 12.5092 12.5120 12.9271 12.9302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1819 ( 4159 PWs) bands (ev): -16.4123 -16.4118 -15.9314 -15.9306 -15.3949 -15.3927 -14.8009 -14.7994 -14.7800 -14.7796 -14.7388 -14.7369 -5.8302 -5.8283 -4.7327 -4.7309 -3.7291 -3.7250 -2.8783 -2.8753 -2.6106 -2.6099 -2.2012 -2.2004 -0.6233 -0.6185 -0.4080 -0.4047 -0.1706 -0.1674 0.2462 0.2501 0.5253 0.5311 0.7596 0.7676 1.1050 1.1083 1.2448 1.2487 1.4998 1.5009 1.8797 1.8844 2.0765 2.0796 2.4278 2.4328 10.8483 10.8503 11.7693 11.7761 12.3231 12.3291 12.4847 12.4891 12.8788 12.8839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.3638 ( 4156 PWs) bands (ev): -16.3646 -16.3641 -15.9421 -15.9413 -15.4336 -15.4322 -14.8198 -14.8181 -14.7685 -14.7675 -14.7452 -14.7439 -5.7226 -5.7211 -4.7070 -4.7050 -3.9222 -3.9189 -2.7817 -2.7783 -2.5069 -2.5051 -2.4034 -2.4012 -0.7099 -0.7080 -0.5274 -0.5254 -0.0348 -0.0326 0.3375 0.3397 0.5111 0.5146 0.8431 0.8471 1.2680 1.2704 1.4485 1.4520 1.6123 1.6148 1.7152 1.7181 1.9656 1.9663 2.2559 2.2604 11.2609 11.2630 11.9488 11.9534 12.2135 12.2168 12.5422 12.5462 12.7253 12.7294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4206 PWs) bands (ev): -16.1862 -16.1850 -16.1849 -16.1849 -15.3769 -15.3769 -14.8022 -14.8022 -14.7594 -14.7594 -14.7567 -14.7562 -5.9263 -5.9263 -4.1839 -4.1800 -4.1779 -4.1779 -2.7902 -2.7876 -2.7876 -2.7860 -1.9817 -1.9817 -0.4340 -0.4225 -0.4225 -0.4177 -0.3565 -0.3565 0.4564 0.4594 0.4618 0.4618 0.6131 0.6131 0.8020 0.8020 1.2837 1.2901 1.2901 1.2918 2.0794 2.0794 2.0891 2.0902 2.5196 2.5196 11.4482 11.4532 11.4552 11.4552 11.9580 11.9580 12.9024 12.9024 13.0678 13.0681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1819 ( 4161 PWs) bands (ev): -16.2853 -16.2845 -16.0230 -16.0228 -15.4350 -15.4331 -14.8005 -14.7986 -14.7970 -14.7950 -14.7422 -14.7398 -5.7860 -5.7844 -4.4692 -4.4684 -4.0666 -4.0623 -2.8474 -2.8447 -2.6078 -2.6076 -2.1409 -2.1405 -0.6245 -0.6237 -0.3296 -0.3202 -0.3151 -0.3050 0.4691 0.4696 0.5154 0.5171 0.5930 0.5947 1.0677 1.0707 1.2165 1.2219 1.4616 1.4618 1.9975 2.0064 2.0405 2.0496 2.3873 2.3882 11.4483 11.4519 11.6640 11.6681 12.0816 12.0868 12.8189 12.8254 12.8613 12.8650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3638 ( 4152 PWs) bands (ev): -16.3291 -16.3288 -15.8123 -15.8115 -15.5957 -15.5938 -14.8286 -14.8277 -14.7820 -14.7814 -14.7544 -14.7536 -5.4108 -5.4084 -4.9215 -4.9197 -4.0341 -4.0324 -2.7243 -2.7207 -2.4690 -2.4686 -2.4563 -2.4545 -0.7454 -0.7453 -0.3196 -0.3062 -0.2970 -0.2827 0.5399 0.5441 0.5697 0.5710 0.5835 0.5843 1.4430 1.4458 1.4483 1.4553 1.6190 1.6209 1.8408 1.8476 1.8771 1.8826 2.0762 2.0782 11.5410 11.5423 12.1094 12.1136 12.3402 12.3459 12.6488 12.6615 12.7316 12.7324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1819 ( 4145 PWs) bands (ev): -16.7639 -16.7638 -15.8347 -15.8345 -15.0894 -15.0888 -14.7675 -14.7653 -14.7463 -14.7430 -14.7126 -14.7099 -6.2430 -6.2427 -4.9012 -4.9003 -3.2211 -3.2144 -2.9293 -2.9249 -2.7228 -2.7183 -2.4481 -2.4443 -0.6105 -0.6035 -0.2160 -0.2139 -0.0962 -0.0919 0.2729 0.2796 0.6091 0.6151 0.9347 0.9465 1.0341 1.0478 1.1871 1.1921 1.5728 1.5778 1.8340 1.8407 2.1838 2.1878 2.4296 2.4388 9.2933 9.2934 11.7116 11.7271 11.9278 11.9362 12.0295 12.0350 12.7185 12.7271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.3638 ( 4160 PWs) bands (ev): -16.5527 -16.5525 -16.2233 -16.2232 -14.8984 -14.8981 -14.7698 -14.7662 -14.7485 -14.7442 -14.7077 -14.7063 -6.5663 -6.5662 -4.1814 -4.1799 -3.5989 -3.5938 -2.9806 -2.9753 -2.8788 -2.8730 -2.2123 -2.2106 -0.4915 -0.4872 -0.2133 -0.2094 -0.0614 -0.0604 0.3076 0.3134 0.4917 0.4964 0.8618 0.8727 0.8990 0.9117 1.1152 1.1216 1.4031 1.4087 2.0685 2.0763 2.3273 2.3325 2.3530 2.3594 10.1754 10.1758 11.1827 11.1838 11.8122 11.8145 12.0082 12.0242 12.7461 12.7583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1819 ( 4153 PWs) bands (ev): -16.5624 -16.5622 -15.8745 -15.8742 -15.2752 -15.2734 -14.7973 -14.7967 -14.7706 -14.7701 -14.7300 -14.7279 -5.9523 -5.9511 -4.8728 -4.8719 -3.4537 -3.4480 -2.8855 -2.8813 -2.6394 -2.6369 -2.3560 -2.3524 -0.7080 -0.7003 -0.2868 -0.2796 -0.0396 -0.0377 0.2269 0.2326 0.5430 0.5485 0.8268 0.8361 0.9402 0.9492 1.3703 1.3773 1.5814 1.5898 1.6962 1.7073 2.2215 2.2265 2.3856 2.3928 10.2113 10.2114 11.7450 11.7549 11.9885 11.9964 12.4594 12.4644 12.8231 12.8276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3638 ( 4154 PWs) bands (ev): -16.4247 -16.4243 -16.0875 -16.0873 -15.2096 -15.2087 -14.8092 -14.8071 -14.7578 -14.7550 -14.7280 -14.7267 -6.0815 -6.0808 -4.4799 -4.4791 -3.7830 -3.7783 -2.8565 -2.8519 -2.5998 -2.5963 -2.3571 -2.3555 -0.6715 -0.6672 -0.4903 -0.4872 0.0765 0.0824 0.2527 0.2544 0.4950 0.4979 0.9426 0.9560 1.0715 1.0840 1.2883 1.2965 1.5409 1.5456 1.8766 1.8844 2.0999 2.1053 2.3084 2.3108 10.9009 10.9015 11.4847 11.4876 12.0517 12.0650 12.2354 12.2400 12.9657 12.9737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1819 ( 4159 PWs) bands (ev): -16.4096 -16.4091 -15.9406 -15.9398 -15.3834 -15.3812 -14.8053 -14.8044 -14.7810 -14.7803 -14.7384 -14.7363 -5.8290 -5.8271 -4.7317 -4.7294 -3.7297 -3.7253 -2.8692 -2.8662 -2.6161 -2.6153 -2.2168 -2.2149 -0.6594 -0.6545 -0.3850 -0.3799 -0.1516 -0.1464 0.3039 0.3057 0.5354 0.5405 0.7283 0.7302 1.0124 1.0158 1.2887 1.2899 1.5488 1.5534 1.7997 1.8020 2.1619 2.1670 2.3912 2.3975 10.8596 10.8611 11.8552 11.8592 12.0241 12.0333 12.6195 12.6214 12.8452 12.8533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.3638 ( 4156 PWs) bands (ev): -16.3624 -16.3619 -15.9490 -15.9482 -15.4259 -15.4245 -14.8226 -14.8212 -14.7691 -14.7677 -14.7447 -14.7438 -5.7219 -5.7203 -4.7055 -4.7031 -3.9247 -3.9210 -2.7732 -2.7695 -2.5025 -2.4999 -2.4221 -2.4203 -0.7163 -0.7145 -0.5224 -0.5201 -0.0282 -0.0245 0.3370 0.3392 0.5589 0.5611 0.7926 0.7968 1.2764 1.2806 1.3899 1.3927 1.6116 1.6141 1.7922 1.7964 1.9791 1.9865 2.2138 2.2199 11.3176 11.3211 11.8358 11.8403 12.1532 12.1626 12.5473 12.5520 12.8773 12.8842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.5849 ev ! total energy = -226.08435949 Ry Harris-Foulkes estimate = -226.08435949 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -104.58018096 Ry hartree contribution = 78.34095252 Ry xc contribution = -60.94689629 Ry ewald contribution = -138.89823476 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file SiO2.save init_run : 2.32s CPU 2.89s WALL ( 1 calls) electrons : 112.22s CPU 114.06s WALL ( 1 calls) Called by init_run: wfcinit : 1.93s CPU 2.14s WALL ( 1 calls) potinit : 0.07s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 97.65s CPU 98.76s WALL ( 21 calls) sum_band : 13.37s CPU 13.55s WALL ( 21 calls) v_of_rho : 0.15s CPU 0.18s WALL ( 22 calls) v_h : 0.01s CPU 0.01s WALL ( 22 calls) v_xc : 0.14s CPU 0.16s WALL ( 22 calls) newd : 0.89s CPU 0.90s WALL ( 22 calls) mix_rho : 0.13s CPU 0.17s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.15s WALL ( 1161 calls) cegterg : 95.75s CPU 96.78s WALL ( 567 calls) Called by sum_band: sum_band:bec : 0.32s CPU 0.52s WALL ( 567 calls) addusdens : 0.41s CPU 0.42s WALL ( 21 calls) Called by *egterg: h_psi : 65.56s CPU 67.20s WALL ( 2240 calls) s_psi : 2.85s CPU 2.86s WALL ( 2240 calls) g_psi : 0.11s CPU 0.11s WALL ( 1646 calls) cdiaghg : 18.88s CPU 18.27s WALL ( 2213 calls) cegterg:over : 3.60s CPU 3.34s WALL ( 1646 calls) cegterg:upda : 1.03s CPU 1.63s WALL ( 1646 calls) cegterg:last : 0.65s CPU 0.88s WALL ( 594 calls) Called by h_psi: h_psi:vloc : 60.10s CPU 61.54s WALL ( 2240 calls) h_psi:vnl : 5.42s CPU 5.56s WALL ( 2240 calls) add_vuspsi : 1.53s CPU 2.17s WALL ( 2240 calls) General routines calbec : 5.09s CPU 4.39s WALL ( 2807 calls) fft : 0.35s CPU 0.41s WALL ( 666 calls) ffts : 0.05s CPU 0.05s WALL ( 172 calls) fftw : 67.76s CPU 68.81s WALL ( 426152 calls) interpolate : 0.14s CPU 0.14s WALL ( 172 calls) Parallel routines fft_scatter : 43.68s CPU 41.20s WALL ( 426990 calls) PWSCF : 1m57.47s CPU 2m 4.42s WALL This run was terminated on: 0:33:49 28Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=