Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:24:59 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 28 16 4 1658 724 108 Max 29 17 5 1669 743 125 Sum 1027 595 169 59901 26389 4189 bravais-lattice index = 14 lattice parameter (alat) = 6.7803 a.u. unit-cell volume = 607.1633 (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)= 6.780337 celldm(2)= 1.000000 celldm(3)= 2.249164 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 2.249164 ) 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 0.444610 ) 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) 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 ) ( -0.7497213 ) 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 ) ( 0.7497213 ) 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 ) ( -0.7497213 ) 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 ) ( 0.7497213 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1482032), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1482032), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1482032), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1482032), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1482032), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1482032), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1482032), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1482032), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1482032), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1482032), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.1482032), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.1482032), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.1482032), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.1482032), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.1482032), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 k( 21) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 0.5000000 -0.3333333), wk = 0.0625000 Dense grid: 59901 G-vectors FFT dimensions: ( 40, 40, 90) Smooth grid: 26389 G-vectors FFT dimensions: ( 30, 30, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 198, 58) NL pseudopotentials 0.28 Mb ( 99, 186) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1660) G-vector shells 0.01 Mb ( 742) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 198, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.33 Mb ( 186, 2, 58) Arrays for rho mixing 0.59 Mb ( 4800, 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 3.3 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 = 3.1 total cpu time spent up to now is 7.5 secs total energy = -226.99302971 Ry Harris-Foulkes estimate = -229.18788204 Ry estimated scf accuracy < 3.01957380 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-03, avg # of iterations = 3.0 total cpu time spent up to now is 13.5 secs total energy = -227.87320159 Ry Harris-Foulkes estimate = -229.77835802 Ry estimated scf accuracy < 4.32177187 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-03, avg # of iterations = 1.2 total cpu time spent up to now is 16.9 secs total energy = -228.28661499 Ry Harris-Foulkes estimate = -228.35075458 Ry estimated scf accuracy < 0.42030953 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.76E-04, avg # of iterations = 4.0 total cpu time spent up to now is 23.2 secs total energy = -228.70236515 Ry Harris-Foulkes estimate = -228.73847496 Ry estimated scf accuracy < 0.07392108 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 1.5 total cpu time spent up to now is 26.7 secs total energy = -228.71513307 Ry Harris-Foulkes estimate = -228.71501734 Ry estimated scf accuracy < 0.00197126 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-06, avg # of iterations = 4.6 total cpu time spent up to now is 33.7 secs total energy = -228.72086242 Ry Harris-Foulkes estimate = -228.72096316 Ry estimated scf accuracy < 0.00064650 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-06, avg # of iterations = 1.6 total cpu time spent up to now is 36.9 secs total energy = -228.72067028 Ry Harris-Foulkes estimate = -228.72086943 Ry estimated scf accuracy < 0.00044742 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.32E-07, avg # of iterations = 3.1 total cpu time spent up to now is 42.7 secs total energy = -228.72095337 Ry Harris-Foulkes estimate = -228.72104560 Ry estimated scf accuracy < 0.00132283 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.32E-07, avg # of iterations = 1.0 total cpu time spent up to now is 46.0 secs total energy = -228.72067404 Ry Harris-Foulkes estimate = -228.72095591 Ry estimated scf accuracy < 0.00109187 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.32E-07, avg # of iterations = 1.0 total cpu time spent up to now is 49.3 secs total energy = -228.72070903 Ry Harris-Foulkes estimate = -228.72070910 Ry estimated scf accuracy < 0.00040539 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-07, avg # of iterations = 1.0 total cpu time spent up to now is 52.5 secs total energy = -228.72065440 Ry Harris-Foulkes estimate = -228.72071857 Ry estimated scf accuracy < 0.00041145 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-07, avg # of iterations = 1.0 total cpu time spent up to now is 55.8 secs total energy = -228.72057268 Ry Harris-Foulkes estimate = -228.72066883 Ry estimated scf accuracy < 0.00021388 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-07, avg # of iterations = 3.0 total cpu time spent up to now is 61.1 secs total energy = -228.72068811 Ry Harris-Foulkes estimate = -228.72069689 Ry estimated scf accuracy < 0.00004020 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-08, avg # of iterations = 1.0 total cpu time spent up to now is 64.4 secs total energy = -228.72067821 Ry Harris-Foulkes estimate = -228.72068909 Ry estimated scf accuracy < 0.00002102 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-08, avg # of iterations = 3.0 total cpu time spent up to now is 70.0 secs total energy = -228.72068518 Ry Harris-Foulkes estimate = -228.72068597 Ry estimated scf accuracy < 0.00000176 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-09, avg # of iterations = 1.1 total cpu time spent up to now is 73.3 secs total energy = -228.72068520 Ry Harris-Foulkes estimate = -228.72068535 Ry estimated scf accuracy < 0.00000025 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-10, avg # of iterations = 4.0 total cpu time spent up to now is 79.8 secs total energy = -228.72068555 Ry Harris-Foulkes estimate = -228.72068570 Ry estimated scf accuracy < 0.00000078 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-10, avg # of iterations = 1.0 total cpu time spent up to now is 83.0 secs total energy = -228.72068554 Ry Harris-Foulkes estimate = -228.72068556 Ry estimated scf accuracy < 0.00000043 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-10, avg # of iterations = 1.0 total cpu time spent up to now is 86.3 secs total energy = -228.72068548 Ry Harris-Foulkes estimate = -228.72068555 Ry estimated scf accuracy < 0.00000038 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-10, avg # of iterations = 1.0 total cpu time spent up to now is 89.7 secs total energy = -228.72068534 Ry Harris-Foulkes estimate = -228.72068549 Ry estimated scf accuracy < 0.00000021 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-10, avg # of iterations = 3.1 total cpu time spent up to now is 95.6 secs total energy = -228.72068559 Ry Harris-Foulkes estimate = -228.72068561 Ry estimated scf accuracy < 0.00000048 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-10, avg # of iterations = 1.0 total cpu time spent up to now is 98.9 secs total energy = -228.72068570 Ry Harris-Foulkes estimate = -228.72068559 Ry estimated scf accuracy < 0.00000042 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-10, avg # of iterations = 1.0 total cpu time spent up to now is 102.2 secs total energy = -228.72068554 Ry Harris-Foulkes estimate = -228.72068571 Ry estimated scf accuracy < 0.00000073 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-10, avg # of iterations = 1.0 total cpu time spent up to now is 105.6 secs total energy = -228.72068547 Ry Harris-Foulkes estimate = -228.72068555 Ry estimated scf accuracy < 0.00000034 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-10, avg # of iterations = 1.1 total cpu time spent up to now is 108.9 secs total energy = -228.72068547 Ry Harris-Foulkes estimate = -228.72068549 Ry estimated scf accuracy < 0.00000012 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-10, avg # of iterations = 1.0 total cpu time spent up to now is 112.2 secs total energy = -228.72068544 Ry Harris-Foulkes estimate = -228.72068547 Ry estimated scf accuracy < 0.00000008 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 3.0 total cpu time spent up to now is 117.9 secs total energy = -228.72068548 Ry Harris-Foulkes estimate = -228.72068548 Ry estimated scf accuracy < 0.00000001 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-11, avg # of iterations = 1.1 total cpu time spent up to now is 121.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3327 PWs) bands (ev): -13.5068 -13.5068 -12.4186 -12.4186 -12.4177 -12.4177 -10.1642 -10.1642 -10.1621 -10.1621 -9.3055 -9.3055 0.9035 0.9035 1.0138 1.0138 1.0147 1.0147 1.4308 1.4308 1.4341 1.4341 2.4897 2.4897 2.4902 2.4902 2.5392 2.5392 3.5040 3.5040 3.5098 3.5098 3.7148 3.7148 4.6202 4.6202 5.3815 5.3815 5.3829 5.3829 5.7096 5.7096 5.8237 5.8237 5.8316 5.8316 5.8842 5.8842 7.5422 7.5422 9.9755 9.9755 9.9781 9.9781 12.5226 12.5226 14.8864 14.8867 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 0.1482 ( 3333 PWs) bands (ev): -13.3746 -13.3743 -12.9940 -12.9934 -11.7826 -11.7816 -10.7357 -10.7342 -9.6905 -9.6887 -9.4016 -9.4005 0.9306 0.9311 0.9548 0.9556 0.9909 0.9911 1.1675 1.1691 1.8878 1.8902 2.0702 2.0705 2.3369 2.3382 3.2040 3.2089 3.5214 3.5232 3.5773 3.5842 3.7847 3.7886 4.8129 4.8173 4.8305 4.8338 5.1502 5.1559 5.4919 5.4948 5.6524 5.6593 5.9408 5.9457 5.9484 5.9490 8.2999 8.3019 9.2437 9.2470 10.4451 10.4461 12.6945 12.6977 13.5485 13.5513 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 0.1443-0.0000 ( 3315 PWs) bands (ev): -13.3869 -13.3868 -12.3418 -12.3408 -12.3194 -12.3185 -10.2453 -10.2438 -10.1964 -10.1948 -9.4488 -9.4483 0.1989 0.1998 0.6093 0.6104 0.8618 0.8630 1.2807 1.2819 1.5768 1.5780 2.3810 2.3835 2.5946 2.5998 2.7273 2.7319 3.3268 3.3290 3.6416 3.6504 4.1226 4.1238 4.6120 4.6133 4.9664 4.9689 5.3549 5.3681 5.6021 5.6142 5.8256 5.8319 6.0627 6.0666 6.2023 6.2082 8.3228 8.3235 9.8561 9.8596 10.0148 10.0168 12.8317 12.8372 14.4807 14.4885 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 0.1443 0.1482 ( 3319 PWs) bands (ev): -13.2573 -13.2569 -12.8893 -12.8887 -11.7135 -11.7125 -10.7570 -10.7557 -9.7835 -9.7816 -9.5392 -9.5379 0.0754 0.0761 0.7277 0.7283 0.8454 0.8474 1.2326 1.2347 1.8136 1.8165 2.1296 2.1332 2.5187 2.5251 3.0495 3.0532 3.3551 3.3583 3.7100 3.7194 4.0310 4.0372 4.4187 4.4266 4.9091 4.9124 5.2817 5.2873 5.5238 5.5310 5.9328 5.9389 6.0732 6.0761 6.2129 6.2180 8.7463 8.7492 9.2584 9.2620 10.3989 10.4013 12.8960 12.9008 13.5453 13.5476 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 0.2887-0.0000 ( 3303 PWs) bands (ev): -13.0473 -13.0470 -12.1397 -12.1381 -12.0350 -12.0335 -10.5074 -10.5056 -10.2896 -10.2870 -9.8265 -9.8254 -0.6991 -0.6983 -0.0476 -0.0470 0.3774 0.3797 0.9827 0.9835 1.3795 1.3823 2.1711 2.1722 2.8103 2.8192 3.0538 3.0581 3.2071 3.2176 3.7098 3.7108 3.7840 3.7889 4.8530 4.8539 4.9326 4.9345 5.5329 5.5380 5.6358 5.6409 6.0863 6.0940 6.4369 6.4435 6.7013 6.7035 9.3652 9.3659 9.6520 9.6553 10.2397 10.2422 13.4869 13.4954 14.3044 14.3122 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 0.2887 0.1482 ( 3311 PWs) bands (ev): -12.9256 -12.9251 -12.5988 -12.5981 -11.5156 -11.5145 -10.8589 -10.8577 -10.0598 -10.0573 -9.8867 -9.8849 -0.7750 -0.7744 0.0253 0.0255 0.4469 0.4487 0.9538 0.9554 1.4074 1.4100 2.0485 2.0512 2.8215 2.8233 2.9282 2.9299 3.3740 3.3791 3.7223 3.7248 4.0196 4.0313 4.4765 4.4814 4.9347 4.9415 5.5149 5.5238 5.7094 5.7188 6.2466 6.2582 6.4312 6.4334 6.6398 6.6446 9.2799 9.2829 9.6517 9.6543 10.3772 10.3811 13.3571 13.3624 13.7949 13.7961 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 0.4330-0.0000 ( 3299 PWs) bands (ev): -12.5724 -12.5719 -11.8844 -11.8824 -11.6130 -11.6116 -10.9434 -10.9428 -10.5165 -10.5144 -10.2201 -10.2186 -1.4193 -1.4189 -0.4530 -0.4528 -0.0538 -0.0518 0.7793 0.7796 1.2892 1.2919 1.9770 1.9780 2.4414 2.4447 2.8132 2.8147 3.1230 3.1243 3.8876 3.8961 4.0560 4.0577 4.6516 4.6558 5.1711 5.1731 5.7721 5.7741 6.0392 6.0411 6.2349 6.2431 6.7740 6.7812 6.9208 6.9247 9.5083 9.5101 10.0127 10.0145 10.5703 10.5733 14.1546 14.1571 14.7028 14.7056 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 0.4330 0.1482 ( 3295 PWs) bands (ev): -12.4832 -12.4823 -12.1667 -12.1655 -11.2881 -11.2875 -11.0252 -11.0250 -10.6059 -10.6044 -10.1793 -10.1783 -1.3062 -1.3057 -0.6975 -0.6973 0.1351 0.1365 0.7434 0.7442 1.0373 1.0394 1.9204 1.9216 2.7290 2.7309 3.2326 3.2447 3.3176 3.3273 3.5042 3.5143 3.7931 3.7946 4.6069 4.6138 5.1558 5.1587 5.8368 5.8437 5.9642 5.9667 6.3438 6.3568 6.6990 6.7026 6.9938 6.9954 9.4710 9.4737 10.1197 10.1245 10.5200 10.5250 13.8085 13.8102 14.5012 14.5066 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 ( 3288 PWs) bands (ev): -12.2755 -12.2755 -11.6340 -11.6340 -11.4704 -11.4704 -11.0560 -11.0560 -10.9515 -10.9515 -10.3186 -10.3186 -1.6995 -1.6995 -0.5347 -0.5347 -0.2555 -0.2555 0.7063 0.7063 1.3422 1.3422 1.9005 1.9005 2.1250 2.1250 2.7145 2.7145 2.9999 2.9999 4.1091 4.1091 4.3121 4.3121 4.5604 4.5604 5.1263 5.1263 5.8742 5.8742 6.1763 6.1763 6.2798 6.2798 6.8232 6.8232 7.0918 7.0918 9.4604 9.4604 10.2309 10.2309 10.7202 10.7202 14.6744 14.6744 14.7004 14.7004 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 0.1482 ( 3288 PWs) bands (ev): -12.2521 -12.2520 -11.7095 -11.7094 -11.3980 -11.3971 -11.2084 -11.2073 -10.7700 -10.7695 -10.3691 -10.3688 -1.5726 -1.5726 -0.8502 -0.8497 -0.0190 -0.0178 0.6985 0.6988 0.9647 0.9658 1.8320 1.8323 2.6726 2.6731 2.9502 2.9530 3.1614 3.1716 3.5193 3.5300 4.0529 4.0550 4.7535 4.7549 5.2547 5.2580 5.9068 5.9175 6.1646 6.1684 6.2463 6.2570 6.8047 6.8069 7.0665 7.0673 9.6746 9.6765 10.0740 10.0778 10.6805 10.6820 14.1962 14.1975 14.8616 14.8658 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 = 0.1250 0.2165-0.0000 ( 3317 PWs) bands (ev): -13.1562 -13.1561 -12.1976 -12.1972 -12.1312 -12.1311 -10.4045 -10.4040 -10.2699 -10.2689 -9.7100 -9.7093 -0.3091 -0.3090 -0.1851 -0.1847 0.7470 0.7493 0.9078 0.9083 1.5518 1.5524 2.0676 2.0695 2.7368 2.7374 3.0192 3.0267 3.5005 3.5077 3.6530 3.6565 4.1068 4.1071 4.5533 4.5543 4.6945 4.6964 5.4649 5.4688 5.8139 5.8223 5.9284 5.9360 6.3545 6.3563 6.5971 6.6001 9.0914 9.0924 9.8055 9.8092 10.0691 10.0702 13.3435 13.3529 14.1841 14.1913 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 = 0.1250 0.2165 0.1482 ( 3316 PWs) bands (ev): -13.0357 -13.0354 -12.6826 -12.6820 -11.5989 -11.5979 -10.7885 -10.7873 -10.0027 -10.0014 -9.7628 -9.7620 -0.5260 -0.5257 -0.0198 -0.0193 0.8437 0.8458 0.9910 0.9925 1.6209 1.6216 1.9287 1.9302 2.6936 2.6983 3.0615 3.0678 3.3888 3.3945 3.7418 3.7478 3.9027 3.9074 4.3367 4.3432 5.1027 5.1076 5.4451 5.4534 5.8231 5.8323 6.0467 6.0531 6.3212 6.3270 6.5056 6.5110 9.2038 9.2064 9.5223 9.5250 10.3090 10.3121 13.1020 13.1096 13.7810 13.7850 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 = 0.1250 0.3608-0.0000 ( 3308 PWs) bands (ev): -12.7379 -12.7377 -11.9623 -11.9609 -11.7849 -11.7839 -10.7435 -10.7427 -10.4139 -10.4118 -10.1300 -10.1288 -1.0930 -1.0925 -0.6442 -0.6437 0.1555 0.1583 0.8317 0.8325 1.3989 1.4008 1.7056 1.7070 2.7399 2.7425 3.1666 3.1729 3.4556 3.4588 3.5656 3.5710 3.9999 4.0079 4.3526 4.3577 5.2556 5.2580 5.7625 5.7637 5.9443 5.9467 6.1853 6.1919 6.6680 6.6712 6.8476 6.8493 9.6448 9.6469 9.8355 9.8386 10.3506 10.3534 13.9927 14.0022 14.4474 14.4502 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 = 0.1250 0.3608 0.1482 ( 3300 PWs) bands (ev): -12.6327 -12.6322 -12.3247 -12.3238 -11.3725 -11.3716 -10.9442 -10.9434 -10.3783 -10.3768 -10.1194 -10.1185 -1.1055 -1.1050 -0.6833 -0.6826 0.3269 0.3303 0.7713 0.7727 1.3267 1.3287 1.6384 1.6405 2.8787 2.8839 3.0758 3.0813 3.2863 3.2919 3.7660 3.7702 3.9976 4.0008 4.3911 4.3939 5.3330 5.3367 5.6601 5.6677 6.0023 6.0051 6.1772 6.1862 6.6190 6.6210 6.8432 6.8440 9.5767 9.5797 9.9124 9.9164 10.3822 10.3869 13.6679 13.6764 14.1816 14.1844 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 = 0.1250 0.5052-0.0000 ( 3303 PWs) bands (ev): -12.2821 -12.2816 -11.7082 -11.7065 -11.3916 -11.3909 -11.1626 -11.1617 -10.7646 -10.7640 -10.3903 -10.3898 -1.6248 -1.6245 -0.7853 -0.7850 -0.2593 -0.2570 0.9120 0.9130 1.2163 1.2188 1.5616 1.5627 2.2552 2.2561 3.1548 3.1597 3.2712 3.2755 3.8209 3.8257 4.0124 4.0143 4.5222 4.5238 5.5226 5.5251 5.9388 5.9412 6.1485 6.1538 6.2594 6.2603 6.7165 6.7189 7.0384 7.0392 9.6293 9.6303 10.1328 10.1343 10.6219 10.6236 14.5451 14.5516 14.8302 14.8329 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 = 0.1250 0.5052 0.1482 ( 3293 PWs) bands (ev): -12.2311 -12.2305 -11.8592 -11.8580 -11.3151 -11.3146 -11.0467 -11.0462 -10.8644 -10.8634 -10.3825 -10.3816 -1.4551 -1.4546 -1.0791 -1.0786 -0.0455 -0.0429 0.7198 0.7211 1.1376 1.1390 1.4128 1.4150 2.9406 2.9447 3.1158 3.1194 3.3048 3.3114 3.5529 3.5603 3.8696 3.8789 4.6302 4.6331 5.4234 5.4260 5.9138 5.9214 6.1470 6.1520 6.2824 6.2879 6.8184 6.8224 6.9915 6.9928 9.7142 9.7163 10.1054 10.1095 10.5780 10.5809 14.1349 14.1412 14.7399 14.7443 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 = 0.2500 0.4330-0.0000 ( 3293 PWs) bands (ev): -12.2894 -12.2894 -11.7344 -11.7335 -11.4291 -11.4288 -11.1092 -11.1090 -10.6007 -10.5996 -10.5265 -10.5263 -1.5304 -1.5304 -0.9875 -0.9871 -0.2732 -0.2708 0.7986 0.7995 1.3689 1.3711 1.4245 1.4246 2.4419 2.4452 3.1640 3.1696 3.3681 3.3705 3.8716 3.8773 3.8818 3.8838 4.6365 4.6367 5.4645 5.4659 5.9875 5.9923 6.1111 6.1177 6.3485 6.3498 6.7998 6.8015 6.8614 6.8616 9.8752 9.8760 10.0276 10.0296 10.4493 10.4512 14.4982 14.5138 14.7745 14.7827 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 = 0.2500 0.4330 0.1482 ( 3305 PWs) bands (ev): -12.2230 -12.2228 -11.9204 -11.9195 -11.2764 -11.2758 -11.0788 -11.0783 -10.7249 -10.7238 -10.4660 -10.4651 -1.4640 -1.4636 -1.1127 -1.1120 -0.0868 -0.0841 0.6616 0.6622 1.1105 1.1125 1.5566 1.5594 2.6354 2.6385 3.0100 3.0119 3.3764 3.3799 3.7160 3.7222 4.2494 4.2531 4.6785 4.6814 5.4745 5.4783 5.7229 5.7271 6.0962 6.1026 6.4266 6.4303 6.8140 6.8164 6.8889 6.8897 9.9192 9.9204 10.0745 10.0762 10.3730 10.3765 14.0318 14.0419 14.6963 14.7018 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 = 0.2500 0.5774-0.0000 ( 3296 PWs) bands (ev): -11.9463 -11.9462 -11.5510 -11.5503 -11.4999 -11.4995 -11.0356 -11.0356 -10.9531 -10.9529 -10.6667 -10.6661 -1.7612 -1.7611 -0.9493 -0.9486 -0.5994 -0.5972 0.9921 0.9943 1.1843 1.1849 1.3778 1.3788 2.2266 2.2278 3.1694 3.1765 3.2221 3.2281 3.8221 3.8258 4.0917 4.0951 4.8926 4.8949 5.7834 5.7881 5.8595 5.8614 5.9881 5.9889 6.5859 6.5883 6.6434 6.6446 6.9865 6.9870 9.9626 9.9632 10.1129 10.1137 10.5013 10.5016 14.7012 14.7123 14.9300 14.9386 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 = 0.2500 0.5774 0.1482 ( 3295 PWs) bands (ev): -11.9228 -11.9226 -11.5982 -11.5974 -11.4773 -11.4765 -11.1228 -11.1220 -10.8332 -10.8322 -10.6988 -10.6981 -1.6064 -1.6062 -1.2473 -1.2471 -0.3219 -0.3201 0.7603 0.7623 0.8173 0.8179 1.6055 1.6079 2.7163 2.7209 2.9456 2.9506 3.3402 3.3443 3.6660 3.6695 4.2349 4.2396 4.7963 4.7984 5.5533 5.5580 5.8466 5.8494 6.1534 6.1555 6.5753 6.5763 6.7813 6.7838 6.9413 6.9426 9.9914 9.9919 10.1631 10.1659 10.4145 10.4166 14.1822 14.1881 15.0382 15.0450 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 0.1443-0.1482 ( 3319 PWs) bands (ev): -13.2589 -13.2587 -12.8855 -12.8849 -11.7210 -11.7200 -10.7443 -10.7429 -9.8044 -9.8028 -9.5253 -9.5244 0.0843 0.0851 0.6919 0.6934 0.8265 0.8276 1.2748 1.2763 1.7802 1.7845 2.1826 2.1884 2.5384 2.5448 3.1233 3.1313 3.4870 3.4920 3.5673 3.5689 3.9527 3.9546 4.1772 4.1824 4.9932 4.9978 5.3516 5.3610 5.6681 5.6792 5.8126 5.8212 6.1018 6.1122 6.2675 6.2735 8.6132 8.6161 9.3876 9.3909 10.3570 10.3593 12.8157 12.8213 13.6026 13.6061 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 0.2887-0.1482 ( 3311 PWs) bands (ev): -12.9390 -12.9389 -12.5681 -12.5676 -11.5800 -11.5791 -10.7571 -10.7561 -10.1726 -10.1718 -9.8265 -9.8257 -0.8469 -0.8462 0.2057 0.2069 0.2868 0.2882 1.0495 1.0502 1.5927 1.5937 1.9682 1.9714 2.6523 2.6584 2.9941 2.9952 3.2908 3.2951 3.5246 3.5300 3.9074 3.9184 4.6457 4.6509 5.0807 5.0832 5.5967 5.6059 5.8415 5.8545 6.1604 6.1688 6.4668 6.4733 6.5486 6.5530 9.1910 9.1935 9.9156 9.9186 10.1488 10.1512 13.0323 13.0378 14.1110 14.1143 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 0.4330-0.1482 ( 3295 PWs) bands (ev): -12.5131 -12.5125 -12.0827 -12.0815 -11.4648 -11.4644 -10.8556 -10.8548 -10.6336 -10.6309 -10.1988 -10.1974 -1.4590 -1.4587 -0.4262 -0.4251 0.0206 0.0213 0.8088 0.8089 1.2145 1.2150 1.8367 1.8383 2.5787 2.5809 2.7736 2.7742 3.2317 3.2448 3.4730 3.4876 4.2649 4.2730 4.8337 4.8407 5.2795 5.2833 5.8023 5.8093 5.9204 5.9289 6.2477 6.2571 6.6194 6.6210 6.9684 6.9691 9.7348 9.7365 9.9153 9.9166 10.4503 10.4529 13.6116 13.6141 14.8351 14.8355 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 =-0.1250 0.3608-0.1482 ( 3300 PWs) bands (ev): -12.6481 -12.6479 -12.2877 -12.2871 -11.4554 -11.4546 -10.8319 -10.8314 -10.4474 -10.4460 -10.1005 -10.0995 -1.2182 -1.2177 -0.5387 -0.5380 0.2616 0.2641 0.9325 0.9332 1.4203 1.4205 1.5331 1.5366 2.5494 2.5535 3.1086 3.1127 3.2427 3.2471 3.6631 3.6674 4.2417 4.2492 4.6616 4.6665 5.1469 5.1493 5.7278 5.7337 5.9144 5.9200 6.2485 6.2511 6.6728 6.6754 6.7439 6.7456 9.6193 9.6213 10.0104 10.0128 10.2205 10.2240 13.4827 13.4899 14.4104 14.4151 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 =-0.1250 0.5052-0.1482 ( 3293 PWs) bands (ev): -12.2494 -12.2488 -11.7931 -11.7916 -11.3653 -11.3648 -11.1567 -11.1559 -10.6985 -10.6971 -10.4362 -10.4351 -1.5708 -1.5704 -0.9221 -0.9216 -0.0890 -0.0869 0.8130 0.8139 1.1951 1.1965 1.3435 1.3459 2.6501 2.6523 3.0900 3.0942 3.1812 3.1885 3.6262 3.6332 4.2123 4.2161 4.7884 4.7900 5.3202 5.3233 5.8392 5.8417 6.0442 6.0469 6.3592 6.3606 6.7738 6.7764 7.0312 7.0321 9.8186 9.8194 10.0389 10.0415 10.5317 10.5334 14.0471 14.0532 14.9830 14.9903 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 7.3270 ev ! total energy = -228.72068548 Ry Harris-Foulkes estimate = -228.72068548 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -52.64180782 Ry hartree contribution = 58.95177300 Ry xc contribution = -63.78452467 Ry ewald contribution = -171.24612598 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 28 iterations Writing output data file SiO2.save init_run : 3.42s CPU 1.81s WALL ( 1 calls) electrons : 225.90s CPU 117.96s WALL ( 1 calls) Called by init_run: wfcinit : 2.76s CPU 1.44s WALL ( 1 calls) potinit : 0.14s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 185.36s CPU 96.45s WALL ( 28 calls) sum_band : 34.51s CPU 18.18s WALL ( 28 calls) v_of_rho : 0.25s CPU 0.13s WALL ( 29 calls) v_h : 0.02s CPU 0.01s WALL ( 29 calls) v_xc : 0.23s CPU 0.12s WALL ( 29 calls) newd : 5.60s CPU 3.08s WALL ( 29 calls) mix_rho : 0.18s CPU 0.10s WALL ( 28 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.25s WALL ( 1425 calls) cegterg : 179.38s CPU 93.42s WALL ( 700 calls) Called by sum_band: sum_band:bec : 8.76s CPU 4.47s WALL ( 700 calls) addusdens : 1.60s CPU 1.02s WALL ( 28 calls) Called by *egterg: h_psi : 119.95s CPU 63.02s WALL ( 2061 calls) s_psi : 8.44s CPU 4.30s WALL ( 2061 calls) g_psi : 0.14s CPU 0.08s WALL ( 1336 calls) cdiaghg : 38.62s CPU 19.70s WALL ( 2036 calls) cegterg:over : 5.61s CPU 2.85s WALL ( 1336 calls) cegterg:upda : 3.30s CPU 1.74s WALL ( 1336 calls) cegterg:last : 1.67s CPU 0.89s WALL ( 725 calls) cdiaghg:chol : 2.30s CPU 1.12s WALL ( 2036 calls) cdiaghg:inve : 1.19s CPU 0.65s WALL ( 2036 calls) cdiaghg:para : 2.09s CPU 1.14s WALL ( 4072 calls) Called by h_psi: h_psi:vloc : 100.06s CPU 52.85s WALL ( 2061 calls) h_psi:vnl : 19.74s CPU 10.07s WALL ( 2061 calls) add_vuspsi : 11.64s CPU 5.88s WALL ( 2061 calls) General routines calbec : 11.18s CPU 5.74s WALL ( 2761 calls) fft : 0.60s CPU 0.33s WALL ( 883 calls) ffts : 0.10s CPU 0.05s WALL ( 228 calls) fftw : 114.54s CPU 60.52s WALL ( 495764 calls) interpolate : 0.22s CPU 0.12s WALL ( 228 calls) Parallel routines fft_scatter : 50.21s CPU 26.17s WALL ( 496875 calls) PWSCF : 3m51.90s CPU 2m 3.67s WALL This run was terminated on: 4:27: 3 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=