Program PWSCF v.5.4.0 starts on 10Feb2017 at 20:53:27 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 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 56 32 9 2224 970 150 Max 57 33 11 2227 995 153 Sum 2017 1159 337 80075 35367 5449 bravais-lattice index = 14 lattice parameter (alat) = 9.4864 a.u. unit-cell volume = 813.4102 (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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.486424 celldm(2)= 1.000000 celldm(3)= 1.100199 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 1.100199 ) 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 0.908926 ) 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) 12 Sym. Ops. (no inversion) found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 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 ) ( -0.3667331 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 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 ) ( 0.3667331 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3667331 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3667331 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3667331 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3667331 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3667331 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3667331 ) double point group D_6 (622) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' -C2 -3C2' -3C2' G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 21 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 0.1817853), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3635705), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.1817853), wk = 0.0666667 k( 6) = ( 0.0000000 0.1924501 0.3635705), wk = 0.0666667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.1817853), wk = 0.0666667 k( 9) = ( 0.0000000 0.3849002 0.3635705), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.1817853), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.3635705), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.1817853), wk = 0.0666667 k( 15) = ( 0.1666667 0.2886751 0.3635705), wk = 0.0666667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.1817853), wk = 0.1333333 k( 18) = ( 0.1666667 0.4811252 0.3635705), wk = 0.1333333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.1817853), wk = 0.0222222 k( 21) = ( 0.3333333 0.5773503 0.3635705), wk = 0.0222222 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 = 0.0666667 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0666667 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0666667 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0666667 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 = 0.1333333 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.1333333 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 Dense grid: 80075 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 35367 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 252, 58) NL pseudopotentials 0.36 Mb ( 126, 186) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2226) G-vector shells 0.01 Mb ( 1039) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.89 Mb ( 252, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.33 Mb ( 186, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 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 3.2 secs per-process dynamical memory: 3.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 7.2 secs total energy = -226.57260714 Ry Harris-Foulkes estimate = -227.69758319 Ry estimated scf accuracy < 1.54190978 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-03, avg # of iterations = 4.3 total cpu time spent up to now is 13.3 secs total energy = -226.42752989 Ry Harris-Foulkes estimate = -228.66819405 Ry estimated scf accuracy < 6.38609488 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-03, avg # of iterations = 5.0 total cpu time spent up to now is 18.1 secs total energy = -227.38917114 Ry Harris-Foulkes estimate = -227.39251572 Ry estimated scf accuracy < 0.01120638 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-05, avg # of iterations = 10.9 total cpu time spent up to now is 26.2 secs total energy = -227.46814104 Ry Harris-Foulkes estimate = -227.48200051 Ry estimated scf accuracy < 0.04721131 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-05, avg # of iterations = 3.7 total cpu time spent up to now is 30.4 secs total energy = -227.47309435 Ry Harris-Foulkes estimate = -227.47336401 Ry estimated scf accuracy < 0.00134015 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-06, avg # of iterations = 5.4 total cpu time spent up to now is 36.9 secs total energy = -227.47435830 Ry Harris-Foulkes estimate = -227.47453058 Ry estimated scf accuracy < 0.00064350 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-06, avg # of iterations = 2.1 total cpu time spent up to now is 40.2 secs total energy = -227.47442072 Ry Harris-Foulkes estimate = -227.47442417 Ry estimated scf accuracy < 0.00001184 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-08, avg # of iterations = 4.6 total cpu time spent up to now is 46.3 secs total energy = -227.47445623 Ry Harris-Foulkes estimate = -227.47446785 Ry estimated scf accuracy < 0.00011357 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-08, avg # of iterations = 1.0 total cpu time spent up to now is 50.4 secs total energy = -227.47443837 Ry Harris-Foulkes estimate = -227.47445717 Ry estimated scf accuracy < 0.00006591 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-08, avg # of iterations = 3.7 total cpu time spent up to now is 56.0 secs total energy = -227.47444804 Ry Harris-Foulkes estimate = -227.47444812 Ry estimated scf accuracy < 0.00000022 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-10, avg # of iterations = 2.8 total cpu time spent up to now is 60.3 secs total energy = -227.47444806 Ry Harris-Foulkes estimate = -227.47444808 Ry estimated scf accuracy < 0.00000009 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 1.5 total cpu time spent up to now is 63.8 secs total energy = -227.47444806 Ry Harris-Foulkes estimate = -227.47444806 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-11, avg # of iterations = 3.5 total cpu time spent up to now is 68.8 secs total energy = -227.47444807 Ry Harris-Foulkes estimate = -227.47444806 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-11, avg # of iterations = 1.5 total cpu time spent up to now is 72.3 secs total energy = -227.47444806 Ry Harris-Foulkes estimate = -227.47444807 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-11, avg # of iterations = 1.5 total cpu time spent up to now is 75.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4445 PWs) bands (ev): -18.5996 -18.5996 -17.7970 -17.7970 -17.7969 -17.7969 -12.0881 -12.0881 -10.2156 -10.2156 -10.2153 -10.2153 -5.5356 -5.5356 -4.5628 -4.5628 -4.5606 -4.5606 -1.4874 -1.4874 -1.4858 -1.4858 -0.5459 -0.5459 -0.1294 -0.1294 -0.1177 -0.1177 -0.1161 -0.1161 0.2456 0.2456 0.2532 0.2532 1.9297 1.9297 2.3761 2.3761 2.3806 2.3806 4.2808 4.2808 5.8394 5.8394 5.8536 5.8536 5.9411 5.9411 6.3111 6.3111 6.4597 6.4597 6.4603 6.4603 8.5571 8.5571 8.5609 8.5609 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 0.0002 0.0002 0.0001 0.0001 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 0.1818 ( 4409 PWs) bands (ev): -18.5516 -18.5516 -18.0016 -18.0015 -17.6411 -17.6411 -11.9937 -11.9936 -10.7659 -10.7655 -9.7465 -9.7463 -5.5667 -5.5656 -5.1751 -5.1729 -3.6866 -3.6846 -1.5265 -1.5255 -1.3753 -1.3733 -0.8153 -0.8115 -0.6460 -0.6458 -0.1731 -0.1628 -0.1201 -0.1154 0.0753 0.0844 1.0808 1.0820 1.9373 1.9404 2.1765 2.1767 3.0347 3.0401 4.1079 4.1116 5.2652 5.2769 5.3439 5.3533 5.6090 5.6097 6.1504 6.1623 6.9205 6.9228 7.3645 7.3699 7.5436 7.5502 9.1401 9.2535 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 0.9998 0.9997 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 0.3636 ( 4432 PWs) bands (ev): -18.4169 -18.4169 -18.2213 -18.2213 -17.5574 -17.5574 -11.7193 -11.7191 -11.2930 -11.2927 -9.4720 -9.4719 -5.5980 -5.5963 -5.5034 -5.5013 -2.6513 -2.6501 -1.6435 -1.6425 -1.5375 -1.5371 -1.1653 -1.1635 -0.8914 -0.8901 -0.4894 -0.4854 -0.0650 -0.0575 0.0268 0.0358 1.7526 1.7539 2.0271 2.0296 2.5369 2.5407 3.8056 3.8109 3.8796 3.8885 4.4435 4.4547 4.5919 4.6001 5.0684 5.0689 6.3567 6.3671 6.8033 6.8116 7.6368 7.6427 7.9609 7.9775 8.9561 8.9815 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 ( 4434 PWs) bands (ev): -18.5536 -18.5536 -17.8451 -17.8450 -17.7958 -17.7958 -12.0265 -12.0264 -10.4198 -10.4195 -10.2349 -10.2348 -5.2391 -5.2385 -4.4529 -4.4528 -4.3681 -4.3681 -1.7784 -1.7759 -1.5908 -1.5882 -0.7974 -0.7913 -0.4040 -0.3994 -0.3815 -0.3799 -0.1233 -0.1193 0.3821 0.3837 0.7903 0.7959 1.7047 1.7121 2.7164 2.7244 2.7860 2.7950 4.1159 4.1179 4.9950 5.0011 5.5099 5.5320 6.0527 6.0740 6.2304 6.2318 6.6761 6.6803 7.3017 7.3148 7.9924 8.0088 8.1565 8.1603 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 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 0.1818 ( 4446 PWs) bands (ev): -18.5091 -18.5091 -18.0053 -18.0052 -17.6805 -17.6805 -11.9432 -11.9431 -10.8330 -10.8327 -9.9008 -9.9006 -5.2842 -5.2834 -4.9555 -4.9536 -3.5893 -3.5873 -1.7970 -1.7933 -1.5988 -1.5966 -0.9084 -0.9046 -0.7856 -0.7804 -0.3088 -0.3053 -0.1201 -0.1122 0.3414 0.3469 1.1287 1.1312 1.7828 1.7899 2.6859 2.6883 3.2203 3.2232 3.9467 3.9511 4.7719 4.7767 5.1952 5.2135 5.7018 5.7030 6.1111 6.1304 7.1535 7.1687 7.3084 7.3156 7.5763 7.5816 8.6391 8.6464 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 0.8198 0.8065 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 0.3636 ( 4414 PWs) bands (ev): -18.3855 -18.3855 -18.2025 -18.2025 -17.6075 -17.6074 -11.7036 -11.7035 -11.3016 -11.3013 -9.6654 -9.6653 -5.3752 -5.3746 -5.1859 -5.1848 -2.6077 -2.6065 -1.8663 -1.8589 -1.6602 -1.6594 -1.4813 -1.4753 -1.0034 -1.0005 -0.2341 -0.2284 -0.1469 -0.1402 0.2653 0.2693 1.4037 1.4131 2.1883 2.1890 2.9530 2.9600 3.6692 3.6741 3.8598 3.8727 4.2065 4.2112 4.5594 4.5729 5.3246 5.3258 6.1367 6.1509 6.5836 6.5981 7.8405 7.8418 8.0953 8.1052 8.8350 8.8477 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 ( 4414 PWs) bands (ev): -18.4341 -18.4341 -17.9692 -17.9691 -17.7935 -17.7935 -11.8429 -11.8428 -10.8560 -10.8557 -10.2727 -10.2726 -4.6349 -4.6349 -4.2126 -4.2124 -3.8109 -3.8104 -2.3249 -2.3223 -1.7674 -1.7616 -1.2015 -1.1971 -1.1307 -1.1284 -0.6404 -0.6390 -0.1722 -0.1684 0.6106 0.6126 1.6335 1.6406 1.7558 1.7623 3.1330 3.1498 3.3017 3.3125 3.8791 3.8876 4.1924 4.1932 5.0972 5.1143 5.7978 5.7993 6.0562 6.0728 6.9026 6.9100 7.4344 7.4410 7.4516 7.4671 8.8936 8.8955 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 0.0039 0.0035 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 0.1818 ( 4426 PWs) bands (ev): -18.4020 -18.4020 -18.0292 -18.0292 -17.7649 -17.7648 -11.8031 -11.8031 -11.0151 -11.0147 -10.1630 -10.1629 -4.7886 -4.7878 -4.2953 -4.2942 -3.3723 -3.3706 -2.4048 -2.4011 -1.7727 -1.7696 -1.2796 -1.2759 -1.0972 -1.0967 -0.6287 -0.6275 -0.3431 -0.3384 0.8710 0.8731 1.4766 1.4809 1.9353 1.9383 3.1853 3.1963 3.4824 3.4916 3.7935 3.8025 4.1265 4.1279 4.9381 4.9532 5.4150 5.4185 6.1259 6.1413 6.7601 6.7710 7.1414 7.1487 7.9923 8.0036 8.9442 8.9583 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 0.3636 ( 4424 PWs) bands (ev): -18.3245 -18.3245 -18.1365 -18.1365 -17.7340 -17.7340 -11.7080 -11.7080 -11.2480 -11.2476 -10.0409 -10.0407 -4.9499 -4.9491 -4.3393 -4.3381 -2.6800 -2.6784 -2.5116 -2.5069 -1.7998 -1.7985 -1.6209 -1.6158 -0.9892 -0.9861 -0.5994 -0.5972 -0.5462 -0.5404 1.1925 1.1936 1.3353 1.3399 2.1865 2.1876 3.3780 3.3821 3.6074 3.6151 3.6967 3.7031 4.0235 4.0328 4.5646 4.5727 5.0871 5.0894 6.0912 6.1059 6.3393 6.3503 7.4667 7.4724 8.4058 8.4156 8.6334 8.6450 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 ( 4432 PWs) bands (ev): -18.3374 -18.3374 -18.0684 -18.0684 -17.7923 -17.7923 -11.6617 -11.6617 -11.1510 -11.1510 -10.2912 -10.2912 -4.3030 -4.3030 -4.0767 -4.0767 -3.3285 -3.3285 -2.5961 -2.5961 -1.7943 -1.7943 -1.7351 -1.7351 -1.4906 -1.4906 -0.6450 -0.6450 -0.2084 -0.2084 0.7248 0.7248 1.6544 1.6544 2.5628 2.5628 2.8803 2.8803 3.6512 3.6512 3.7230 3.7230 3.7944 3.7944 5.1086 5.1086 5.6007 5.6007 5.9253 5.9253 6.7138 6.7138 7.3011 7.3011 7.5804 7.5804 9.1712 9.1712 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 0.9999 0.9999 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 0.1818 ( 4440 PWs) bands (ev): -18.3232 -18.3232 -18.0663 -18.0663 -17.8073 -17.8073 -11.6874 -11.6874 -11.1592 -11.1591 -10.2723 -10.2723 -4.5222 -4.5215 -3.7908 -3.7900 -3.2650 -3.2646 -2.6988 -2.6988 -1.8265 -1.8260 -1.7025 -1.7012 -1.3439 -1.3424 -0.6843 -0.6832 -0.3846 -0.3841 1.0536 1.0546 1.5221 1.5229 2.5160 2.5187 2.9910 2.9913 3.6585 3.6646 3.7328 3.7346 3.8267 3.8294 5.0303 5.0310 5.2268 5.2270 5.8561 5.8575 6.8556 6.8566 6.8943 6.9011 8.0473 8.0504 8.9660 8.9744 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3636 ( 4426 PWs) bands (ev): -18.2983 -18.2983 -18.0628 -18.0628 -17.8335 -17.8335 -11.7276 -11.7276 -11.1722 -11.1722 -10.2431 -10.2431 -4.6789 -4.6786 -3.5397 -3.5394 -3.1480 -3.1476 -2.8485 -2.8483 -1.8576 -1.8575 -1.5687 -1.5679 -1.0610 -1.0589 -0.8182 -0.8163 -0.6831 -0.6824 1.3368 1.3372 1.6645 1.6651 2.3188 2.3208 3.1754 3.1759 3.5049 3.5076 3.6219 3.6223 4.2209 4.2225 4.6369 4.6395 4.8793 4.8833 5.7712 5.7723 6.6500 6.6504 7.0647 7.0679 8.4109 8.4146 8.6924 8.6973 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 0.0269 0.0250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4441 PWs) bands (ev): -18.4693 -18.4693 -17.9330 -17.9329 -17.7939 -17.7939 -11.9018 -11.9017 -10.7317 -10.7313 -10.2698 -10.2697 -4.7879 -4.7879 -4.2156 -4.2151 -4.0604 -4.0602 -2.1248 -2.1196 -1.7584 -1.7583 -0.9870 -0.9793 -0.9579 -0.9564 -0.5438 -0.5341 -0.4552 -0.4523 0.8412 0.8418 1.2048 1.2118 1.8278 1.8365 3.0504 3.0632 3.1845 3.1966 3.8306 3.8341 4.5584 4.5659 5.1033 5.1217 5.9357 5.9420 6.0523 6.0681 6.9066 6.9165 7.3709 7.3881 7.4992 7.5153 8.5836 8.5882 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 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 0.1818 ( 4428 PWs) bands (ev): -18.4328 -18.4327 -18.0202 -18.0201 -17.7429 -17.7428 -11.8488 -11.8487 -10.9509 -10.9506 -10.1107 -10.1106 -4.8861 -4.8855 -4.5171 -4.5157 -3.4460 -3.4442 -2.1651 -2.1586 -1.8312 -1.8302 -1.0625 -1.0589 -0.9590 -0.9528 -0.5416 -0.5392 -0.5222 -0.5160 0.8488 0.8501 1.4521 1.4555 1.7855 1.7949 3.1561 3.1623 3.3693 3.3776 3.7317 3.7371 4.3924 4.3991 4.9678 4.9843 5.6823 5.6836 5.9912 6.0112 6.7024 6.7167 7.3229 7.3325 7.7990 7.8158 8.7740 8.7855 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 0.9503 0.9454 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 0.3636 ( 4425 PWs) bands (ev): -18.3381 -18.3381 -18.1604 -18.1604 -17.6966 -17.6965 -11.7158 -11.7158 -11.2507 -11.2503 -9.9558 -9.9557 -5.0276 -5.0266 -4.6290 -4.6278 -2.6495 -2.6482 -2.2256 -2.2165 -1.9106 -1.9071 -1.5511 -1.5467 -0.9248 -0.9214 -0.6189 -0.6158 -0.4299 -0.4281 0.9464 0.9490 1.4339 1.4427 2.1285 2.1299 3.4327 3.4360 3.5158 3.5231 3.6795 3.6916 3.9808 3.9873 4.6767 4.6880 5.4616 5.4625 5.8809 5.8971 6.2426 6.2586 7.8118 7.8206 7.9502 7.9526 8.9623 8.9667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4425 PWs) bands (ev): -18.3374 -18.3373 -18.0687 -18.0686 -17.7920 -17.7920 -11.6738 -11.6738 -11.1255 -11.1252 -10.3073 -10.3072 -4.2709 -4.2698 -4.0069 -4.0058 -3.5763 -3.5756 -2.3773 -2.3732 -1.8882 -1.8857 -1.5253 -1.5181 -1.2760 -1.2681 -1.0318 -1.0218 -0.5808 -0.5735 1.1425 1.1498 1.7221 1.7288 2.3590 2.3661 2.9832 2.9976 3.4273 3.4361 3.5220 3.5348 4.3650 4.3721 5.0008 5.0131 5.6014 5.6118 5.8912 5.8969 6.6777 6.6785 7.2028 7.2175 7.3653 7.3733 9.3392 9.3481 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 0.9999 0.9997 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 0.1818 ( 4420 PWs) bands (ev): -18.3219 -18.3219 -18.0697 -18.0697 -17.8050 -17.8050 -11.7136 -11.7135 -11.1050 -11.1047 -10.3050 -10.3048 -4.4248 -4.4237 -3.9090 -3.9075 -3.3929 -3.3920 -2.4440 -2.4397 -1.9410 -1.9393 -1.5014 -1.4979 -1.2063 -1.2027 -0.9891 -0.9798 -0.6410 -0.6334 1.2866 1.2925 1.7563 1.7624 2.2376 2.2437 3.0049 3.0142 3.3209 3.3295 3.7217 3.7321 4.3802 4.3866 4.9331 4.9432 5.3998 5.4042 5.7663 5.7780 6.4556 6.4642 6.9622 6.9683 7.9681 7.9721 9.0286 9.0414 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 0.0382 0.0165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.3636 ( 4421 PWs) bands (ev): -18.2941 -18.2941 -18.0732 -18.0732 -17.8270 -17.8270 -11.7712 -11.7712 -11.0792 -11.0789 -10.3003 -10.3001 -4.5518 -4.5509 -3.8617 -3.8602 -3.1170 -3.1161 -2.5313 -2.5258 -1.9120 -1.9111 -1.5254 -1.5218 -1.1377 -1.1353 -0.9144 -0.9098 -0.7648 -0.7609 1.5617 1.5648 1.7600 1.7637 2.1657 2.1674 2.9125 2.9179 3.2708 3.2797 3.8814 3.8891 4.4047 4.4115 4.8222 4.8290 5.1103 5.1159 5.7185 5.7310 6.0330 6.0399 7.2694 7.2755 8.0947 8.1036 8.5925 8.5972 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 0.5716 0.3480 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4404 PWs) bands (ev): -18.2039 -18.2038 -18.2037 -18.2037 -17.7910 -17.7910 -11.4202 -11.4201 -11.4201 -11.4198 -10.3330 -10.3330 -3.9496 -3.9496 -3.7841 -3.7827 -3.7827 -3.7824 -1.9972 -1.9972 -1.8113 -1.8090 -1.8090 -1.8061 -1.5895 -1.5895 -1.0945 -1.0875 -1.0875 -1.0779 1.7471 1.7560 1.7560 1.7605 2.6352 2.6352 2.7627 2.7627 3.3424 3.3464 3.3464 3.3581 4.7074 4.7074 5.1828 5.1828 5.1851 5.1925 5.8526 5.8526 6.3626 6.3626 7.2092 7.2251 7.2251 7.2329 9.4265 9.4337 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1818 ( 4404 PWs) bands (ev): -18.2549 -18.2548 -18.1204 -18.1203 -17.8216 -17.8215 -11.6753 -11.6752 -11.1200 -11.1198 -10.3994 -10.3993 -3.9465 -3.9459 -3.8772 -3.8767 -3.6339 -3.6338 -1.9911 -1.9899 -1.9045 -1.9011 -1.8905 -1.8879 -1.4942 -1.4934 -1.0117 -1.0116 -0.9874 -0.9850 1.7545 1.7566 1.9072 1.9088 2.5205 2.5334 2.7383 2.7458 2.8392 2.8460 3.9178 3.9194 4.7992 4.7996 5.1604 5.1620 5.1631 5.1701 5.4278 5.4350 6.2333 6.2409 6.7464 6.7535 8.0930 8.0932 8.8009 8.8051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3636 ( 4422 PWs) bands (ev): -18.2772 -18.2772 -18.0130 -18.0128 -17.9037 -17.9035 -11.8240 -11.8240 -10.8276 -10.8274 -10.5772 -10.5770 -4.0302 -4.0299 -3.7336 -3.7328 -3.6257 -3.6251 -2.0565 -2.0556 -1.9317 -1.9292 -1.9104 -1.9067 -1.2942 -1.2941 -1.0819 -1.0803 -0.8170 -0.8170 1.9839 1.9852 2.0877 2.0884 2.4071 2.4084 2.4602 2.4700 2.5347 2.5434 4.3374 4.3375 4.9942 4.9950 5.1047 5.1076 5.1261 5.1299 5.1886 5.1988 5.4802 5.4905 7.2678 7.2759 7.9723 7.9790 8.2765 8.2766 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.7224 ev ! total energy = -227.47444806 Ry Harris-Foulkes estimate = -227.47444806 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -124.73380113 Ry hartree contribution = 88.73648090 Ry xc contribution = -62.11734153 Ry ewald contribution = -129.35947464 Ry smearing contrib. (-TS) = -0.00031166 Ry convergence has been achieved in 15 iterations Writing output data file SiO2.save init_run : 3.53s CPU 1.89s WALL ( 1 calls) electrons : 137.45s CPU 72.62s WALL ( 1 calls) Called by init_run: wfcinit : 2.75s CPU 1.44s WALL ( 1 calls) potinit : 0.15s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 113.94s CPU 60.10s WALL ( 15 calls) sum_band : 19.66s CPU 10.34s WALL ( 15 calls) v_of_rho : 0.19s CPU 0.09s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.18s CPU 0.09s WALL ( 16 calls) newd : 3.54s CPU 1.99s WALL ( 16 calls) mix_rho : 0.12s CPU 0.07s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.16s WALL ( 651 calls) cegterg : 110.58s CPU 58.39s WALL ( 315 calls) Called by sum_band: sum_band:bec : 4.01s CPU 2.03s WALL ( 315 calls) addusdens : 1.23s CPU 0.78s WALL ( 15 calls) Called by *egterg: h_psi : 68.34s CPU 36.18s WALL ( 1462 calls) s_psi : 4.96s CPU 2.51s WALL ( 1462 calls) g_psi : 0.10s CPU 0.06s WALL ( 1126 calls) cdiaghg : 29.00s CPU 15.42s WALL ( 1441 calls) cegterg:over : 3.84s CPU 1.96s WALL ( 1126 calls) cegterg:upda : 2.77s CPU 1.43s WALL ( 1126 calls) cegterg:last : 1.18s CPU 0.64s WALL ( 354 calls) cdiaghg:chol : 1.58s CPU 0.85s WALL ( 1441 calls) cdiaghg:inve : 0.95s CPU 0.52s WALL ( 1441 calls) cdiaghg:para : 1.62s CPU 0.90s WALL ( 2882 calls) Called by h_psi: h_psi:vloc : 57.16s CPU 30.33s WALL ( 1462 calls) h_psi:vnl : 11.05s CPU 5.77s WALL ( 1462 calls) add_vuspsi : 6.33s CPU 3.30s WALL ( 1462 calls) General routines calbec : 6.30s CPU 3.29s WALL ( 1777 calls) fft : 0.52s CPU 0.28s WALL ( 480 calls) ffts : 0.07s CPU 0.04s WALL ( 124 calls) fftw : 64.65s CPU 34.27s WALL ( 249708 calls) interpolate : 0.16s CPU 0.09s WALL ( 124 calls) Parallel routines fft_scatter : 29.70s CPU 15.59s WALL ( 250312 calls) PWSCF : 2m23.74s CPU 1m17.71s WALL This run was terminated on: 20:54:45 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=