Program PWSCF v.5.1.1 starts on 20Jul2015 at 6:37:14 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 46 27 7 2174 952 141 Max 47 28 8 2183 969 150 Sum 2241 1305 373 104509 46245 6961 bravais-lattice index = 14 lattice parameter (alat) = 9.3218 a.u. unit-cell volume = 1061.5393 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 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)= 9.321829 celldm(2)= 1.000000 celldm(3)= 1.310487 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.310487 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.763075 ) 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) 8 Sym. Ops. (no inversion) found ( 6 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) 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 ) ( 0.6552434 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.2500000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3276217 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.2500000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3276217 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6552434 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.2500000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3276217 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.2500000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3276217 ) double point group D_4 (422) there are 7 classes and 2 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' -C2 -2C2' -2C2' G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C2' -2C2' 3 -3 4 -4 2C2''-2C2' 5 -5 6 -6 2C4 7 8 -E -1 -2C4 -7 -8 Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.1907688), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.3815376), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.1907688), wk = 0.0800000 k( 6) = ( 0.0000000 0.2000000 -0.3815376), wk = 0.0400000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0400000 k( 8) = ( 0.0000000 0.4000000 0.1907688), wk = 0.0800000 k( 9) = ( 0.0000000 0.4000000 -0.3815376), wk = 0.0400000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0400000 k( 11) = ( 0.2000000 0.2000000 0.1907688), wk = 0.0800000 k( 12) = ( 0.2000000 0.2000000 -0.3815376), wk = 0.0400000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 14) = ( 0.2000000 0.4000000 0.1907688), wk = 0.1600000 k( 15) = ( 0.2000000 0.4000000 -0.3815376), wk = 0.0800000 k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0400000 k( 17) = ( 0.4000000 0.4000000 0.1907688), wk = 0.0800000 k( 18) = ( 0.4000000 0.4000000 -0.3815376), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0800000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0400000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0400000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0800000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0400000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0400000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0800000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.1600000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0800000 k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0400000 k( 17) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0800000 k( 18) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0400000 Dense grid: 104509 G-vectors FFT dimensions: ( 54, 54, 72) Smooth grid: 46245 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 260, 76) NL pseudopotentials 0.33 Mb ( 130, 168) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2179) G-vector shells 0.01 Mb ( 1057) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.21 Mb ( 260, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.39 Mb ( 168, 2, 76) 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 63.99779, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 38.6 secs per-process dynamical memory: 29.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 54.1 secs total energy = -301.04306849 Ry Harris-Foulkes estimate = -302.29165758 Ry estimated scf accuracy < 3.13594518 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.90E-03, avg # of iterations = 1.5 total cpu time spent up to now is 61.3 secs total energy = -300.83243374 Ry Harris-Foulkes estimate = -301.24128772 Ry estimated scf accuracy < 0.73753428 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 4.7 total cpu time spent up to now is 78.1 secs total energy = -301.27912836 Ry Harris-Foulkes estimate = -301.65648440 Ry estimated scf accuracy < 0.74841788 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 1.0 total cpu time spent up to now is 84.6 secs total energy = -301.27545400 Ry Harris-Foulkes estimate = -301.34169925 Ry estimated scf accuracy < 0.11831888 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.85E-04, avg # of iterations = 4.7 total cpu time spent up to now is 101.4 secs total energy = -301.46612002 Ry Harris-Foulkes estimate = -301.78902265 Ry estimated scf accuracy < 1.12029645 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.85E-04, avg # of iterations = 3.5 total cpu time spent up to now is 114.7 secs total energy = -301.44228461 Ry Harris-Foulkes estimate = -301.52240057 Ry estimated scf accuracy < 0.26717031 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.85E-04, avg # of iterations = 1.1 total cpu time spent up to now is 121.2 secs total energy = -301.39654424 Ry Harris-Foulkes estimate = -301.44848552 Ry estimated scf accuracy < 0.11389645 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 3.5 total cpu time spent up to now is 133.9 secs total energy = -301.44065794 Ry Harris-Foulkes estimate = -301.44258078 Ry estimated scf accuracy < 0.00519935 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.12E-06, avg # of iterations = 8.1 total cpu time spent up to now is 147.1 secs total energy = -301.44139464 Ry Harris-Foulkes estimate = -301.44106676 Ry estimated scf accuracy < 0.00127000 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.98E-06, avg # of iterations = 3.9 total cpu time spent up to now is 155.8 secs total energy = -301.44222774 Ry Harris-Foulkes estimate = -301.44146577 Ry estimated scf accuracy < 0.00189246 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.98E-06, avg # of iterations = 1.6 total cpu time spent up to now is 162.7 secs total energy = -301.44050586 Ry Harris-Foulkes estimate = -301.44230959 Ry estimated scf accuracy < 0.00356916 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.98E-06, avg # of iterations = 3.2 total cpu time spent up to now is 175.3 secs total energy = -301.44114176 Ry Harris-Foulkes estimate = -301.44114259 Ry estimated scf accuracy < 0.00001513 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-08, avg # of iterations = 4.0 total cpu time spent up to now is 189.9 secs total energy = -301.44115541 Ry Harris-Foulkes estimate = -301.44115836 Ry estimated scf accuracy < 0.00005950 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-08, avg # of iterations = 1.0 total cpu time spent up to now is 196.3 secs total energy = -301.44111949 Ry Harris-Foulkes estimate = -301.44115581 Ry estimated scf accuracy < 0.00005007 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-08, avg # of iterations = 4.0 total cpu time spent up to now is 212.2 secs total energy = -301.44113128 Ry Harris-Foulkes estimate = -301.44115522 Ry estimated scf accuracy < 0.00004577 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-08, avg # of iterations = 3.1 total cpu time spent up to now is 224.7 secs total energy = -301.44114061 Ry Harris-Foulkes estimate = -301.44114108 Ry estimated scf accuracy < 0.00000129 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.02E-09, avg # of iterations = 3.0 total cpu time spent up to now is 235.0 secs total energy = -301.44114080 Ry Harris-Foulkes estimate = -301.44114092 Ry estimated scf accuracy < 0.00000039 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.06E-10, avg # of iterations = 3.0 total cpu time spent up to now is 245.4 secs total energy = -301.44114072 Ry Harris-Foulkes estimate = -301.44114097 Ry estimated scf accuracy < 0.00000049 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.06E-10, avg # of iterations = 2.1 total cpu time spent up to now is 254.2 secs total energy = -301.44114078 Ry Harris-Foulkes estimate = -301.44114080 Ry estimated scf accuracy < 0.00000004 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.97E-11, avg # of iterations = 3.0 total cpu time spent up to now is 267.6 secs total energy = -301.44114080 Ry Harris-Foulkes estimate = -301.44114080 Ry estimated scf accuracy < 0.00000005 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.97E-11, avg # of iterations = 1.0 total cpu time spent up to now is 274.0 secs total energy = -301.44114078 Ry Harris-Foulkes estimate = -301.44114080 Ry estimated scf accuracy < 0.00000004 Ry iteration # 22 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.90E-11, avg # of iterations = 1.2 total cpu time spent up to now is 280.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5815 PWs) bands (ev): -17.2992 -17.2992 -16.3204 -16.3204 -16.3202 -16.3202 -15.1700 -15.1700 -15.1679 -15.1679 -15.1641 -15.1641 -15.1512 -15.1512 -15.1361 -15.1361 -7.0347 -7.0347 -4.9526 -4.9526 -4.9510 -4.9510 -3.5251 -3.5251 -3.4236 -3.4236 -3.4184 -3.4184 -2.8884 -2.8884 -2.7137 -2.7137 -0.8724 -0.8724 -0.8390 -0.8390 -0.8357 -0.8357 -0.2124 -0.2124 -0.0412 -0.0412 0.4032 0.4032 0.5500 0.5500 0.5567 0.5567 0.5716 0.5716 0.6769 0.6769 0.8887 0.8887 0.8916 0.8916 1.3749 1.3749 1.7367 1.7367 1.7445 1.7445 2.2084 2.2084 7.9168 7.9168 11.0187 11.0187 11.0295 11.0295 11.6729 11.6729 11.7893 11.7893 11.7917 11.7917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1908 ( 5771 PWs) bands (ev): -17.2281 -17.2280 -16.7083 -16.7082 -15.9059 -15.9057 -15.2439 -15.2431 -15.1691 -15.1654 -15.1652 -15.1645 -15.1642 -15.1613 -15.1554 -15.1541 -6.8577 -6.8575 -5.6935 -5.6924 -4.2922 -4.2905 -3.6000 -3.5999 -3.4280 -3.4229 -3.2717 -3.2672 -3.0202 -3.0180 -2.8026 -2.8020 -0.7839 -0.7836 -0.7657 -0.7615 -0.7322 -0.7299 -0.2010 -0.2006 0.0122 0.0134 0.3543 0.3621 0.4138 0.4197 0.4609 0.4694 0.5527 0.5714 0.6459 0.6592 0.7438 0.7476 1.2939 1.2950 1.4014 1.4040 1.4745 1.4818 1.7232 1.7310 2.0906 2.0917 8.3240 8.3240 10.4371 10.4384 11.2065 11.2184 11.6537 11.6582 11.7545 11.7683 12.2902 12.2907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.3815 ( 5762 PWs) bands (ev): -17.0231 -17.0231 -17.0231 -17.0231 -15.5229 -15.5229 -15.5226 -15.5226 -15.1641 -15.1641 -15.1639 -15.1639 -15.1609 -15.1609 -15.1609 -15.1609 -6.3733 -6.3733 -6.3727 -6.3727 -3.8364 -3.8364 -3.8356 -3.8356 -3.2665 -3.2665 -3.2625 -3.2625 -3.0306 -3.0306 -3.0281 -3.0281 -0.7004 -0.7004 -0.6973 -0.6973 -0.4040 -0.4040 -0.4021 -0.4021 0.1133 0.1133 0.1147 0.1147 0.4708 0.4708 0.4840 0.4840 0.4852 0.4852 0.4994 0.4994 1.0558 1.0558 1.0616 1.0616 1.4880 1.4880 1.4929 1.4929 1.7958 1.7958 1.7961 1.7961 9.3212 9.3212 9.3212 9.3212 11.4240 11.4240 11.4345 11.4345 12.3172 12.3172 12.3294 12.3294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000-0.0000 ( 5800 PWs) bands (ev): -17.2107 -17.2107 -16.4129 -16.4128 -16.2253 -16.2252 -15.2970 -15.2969 -15.1823 -15.1812 -15.1686 -15.1661 -15.1558 -15.1544 -15.1471 -15.1445 -6.8406 -6.8404 -5.1803 -5.1796 -4.7369 -4.7368 -3.5233 -3.5226 -3.4513 -3.4450 -3.3078 -3.3026 -2.9269 -2.9265 -2.7232 -2.7224 -1.0878 -1.0829 -0.7718 -0.7696 -0.7141 -0.7061 -0.1308 -0.1236 -0.0435 -0.0430 0.2122 0.2129 0.3942 0.3946 0.4621 0.4660 0.5990 0.6063 0.7189 0.7192 0.9367 0.9466 1.0732 1.0745 1.2893 1.2939 1.6812 1.6815 1.6980 1.6994 2.0981 2.0981 8.3757 8.3757 11.1154 11.1242 11.1282 11.1313 11.3768 11.3784 11.5500 11.5501 12.2964 12.2999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000 0.1908 ( 5761 PWs) bands (ev): -17.1454 -17.1453 -16.6781 -16.6780 -15.9434 -15.9432 -15.3827 -15.3826 -15.1871 -15.1849 -15.1639 -15.1626 -15.1576 -15.1554 -15.1459 -15.1442 -6.6863 -6.6860 -5.6715 -5.6706 -4.2999 -4.2982 -3.6375 -3.6346 -3.3109 -3.3068 -3.2760 -3.2721 -3.0226 -3.0206 -2.8043 -2.8034 -1.0203 -1.0158 -0.7189 -0.7147 -0.6159 -0.6084 -0.2630 -0.2605 -0.0174 -0.0150 0.2166 0.2220 0.3058 0.3141 0.5069 0.5109 0.5998 0.6107 0.7321 0.7378 0.7735 0.7777 1.2182 1.2250 1.4136 1.4204 1.4885 1.4921 1.6462 1.6533 2.0626 2.0643 8.7225 8.7225 10.5437 10.5451 11.2215 11.2320 11.7081 11.7179 11.8437 11.8497 12.2613 12.2671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000-0.3815 ( 5774 PWs) bands (ev): -16.9586 -16.9586 -16.9585 -16.9585 -15.6193 -15.6193 -15.6182 -15.6182 -15.1763 -15.1763 -15.1730 -15.1730 -15.1515 -15.1515 -15.1490 -15.1490 -6.2631 -6.2631 -6.2624 -6.2624 -3.8674 -3.8674 -3.8649 -3.8649 -3.2176 -3.2176 -3.2140 -3.2140 -3.0156 -3.0156 -3.0130 -3.0130 -0.7900 -0.7900 -0.7856 -0.7856 -0.4801 -0.4801 -0.4731 -0.4731 0.0652 0.0652 0.0670 0.0670 0.4304 0.4304 0.4453 0.4453 0.6221 0.6221 0.6351 0.6351 1.0300 1.0300 1.0373 1.0373 1.3761 1.3761 1.3856 1.3856 1.8664 1.8664 1.8700 1.8700 9.5814 9.5814 9.5818 9.5818 11.5716 11.5716 11.5822 11.5822 12.2482 12.2482 12.2563 12.2563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000-0.0000 ( 5778 PWs) bands (ev): -16.9717 -16.9717 -16.6638 -16.6638 -15.9641 -15.9640 -15.6118 -15.6116 -15.1972 -15.1955 -15.1836 -15.1805 -15.1573 -15.1569 -15.1551 -15.1539 -6.3433 -6.3428 -5.7227 -5.7219 -4.2482 -4.2479 -3.8004 -3.7996 -3.2861 -3.2822 -3.0800 -3.0787 -3.0170 -3.0151 -2.7911 -2.7905 -1.0811 -1.0775 -0.7561 -0.7507 -0.6041 -0.5996 -0.4228 -0.4191 -0.0364 -0.0294 0.0253 0.0267 0.2412 0.2440 0.2458 0.2460 0.6524 0.6621 0.7922 0.8025 1.0800 1.0810 1.2985 1.3010 1.4099 1.4108 1.5343 1.5355 1.6088 1.6125 1.8276 1.8296 9.4372 9.4374 10.6324 10.6331 11.3298 11.3379 11.3486 11.3611 11.5852 11.5858 12.2991 12.3058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 0.1908 ( 5770 PWs) bands (ev): -16.9323 -16.9323 -16.7166 -16.7166 -15.9156 -15.9154 -15.6712 -15.6711 -15.1879 -15.1863 -15.1692 -15.1662 -15.1594 -15.1587 -15.1541 -15.1522 -6.2726 -6.2723 -5.8464 -5.8459 -4.1137 -4.1127 -3.8086 -3.8078 -3.2198 -3.2161 -3.1023 -3.0992 -3.0459 -3.0441 -2.8529 -2.8520 -1.1067 -1.1043 -0.8356 -0.8339 -0.5071 -0.5036 -0.4217 -0.4186 0.0008 0.0037 0.0919 0.0953 0.1517 0.1574 0.3109 0.3147 0.6487 0.6561 0.7374 0.7452 1.0620 1.0699 1.1333 1.1395 1.3086 1.3124 1.4471 1.4523 1.7612 1.7621 1.9635 1.9648 9.6629 9.6632 10.5991 10.6010 11.2296 11.2370 11.6427 11.6468 11.7560 11.7617 12.1772 12.1864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000-0.3815 ( 5766 PWs) bands (ev): -16.8308 -16.8308 -16.8307 -16.8307 -15.7986 -15.7986 -15.7981 -15.7981 -15.1696 -15.1696 -15.1668 -15.1668 -15.1559 -15.1559 -15.1534 -15.1534 -6.0826 -6.0826 -6.0822 -6.0822 -3.8994 -3.8994 -3.8980 -3.8980 -3.1269 -3.1269 -3.1248 -3.1248 -3.0083 -3.0083 -3.0060 -3.0060 -1.0392 -1.0392 -1.0381 -1.0381 -0.3484 -0.3484 -0.3446 -0.3446 -0.0203 -0.0203 -0.0191 -0.0191 0.2845 0.2845 0.2911 0.2911 0.6623 0.6623 0.6671 0.6671 1.0380 1.0380 1.0431 1.0431 1.2998 1.2998 1.3058 1.3058 1.9646 1.9646 1.9662 1.9662 10.1907 10.1907 10.1917 10.1917 11.5771 11.5771 11.5834 11.5834 11.9700 11.9700 11.9739 11.9739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2000-0.0000 ( 5770 PWs) bands (ev): -17.1219 -17.1219 -16.3271 -16.3258 -16.3109 -16.3094 -15.4061 -15.4061 -15.1915 -15.1897 -15.1872 -15.1846 -15.1665 -15.1646 -15.1557 -15.1535 -6.6484 -6.6482 -5.0074 -5.0029 -4.9592 -4.9559 -3.7407 -3.7401 -3.3178 -3.3125 -3.1372 -3.1314 -2.8931 -2.8929 -2.7075 -2.7066 -1.0688 -1.0569 -0.9130 -0.9006 -0.7056 -0.7018 -0.0976 -0.0879 0.0082 0.0104 0.0594 0.0600 0.2871 0.2908 0.4335 0.4351 0.5692 0.5726 0.6689 0.6705 1.0642 1.0725 1.1973 1.2018 1.2074 1.2184 1.6131 1.6141 1.6704 1.6709 2.0193 2.0202 8.7939 8.7939 10.8667 10.8722 11.1706 11.1733 11.4133 11.4206 11.5913 11.6020 12.4902 12.4945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2000 0.1908 ( 5767 PWs) bands (ev): -17.0614 -17.0613 -16.6295 -16.6293 -15.9952 -15.9950 -15.4880 -15.4879 -15.1997 -15.1980 -15.1802 -15.1795 -15.1629 -15.1612 -15.1511 -15.1496 -6.5107 -6.5104 -5.5908 -5.5899 -4.4080 -4.4064 -3.7918 -3.7901 -3.2339 -3.2307 -3.1280 -3.1244 -2.9707 -2.9692 -2.7796 -2.7787 -1.0767 -1.0718 -0.7463 -0.7420 -0.6373 -0.6327 -0.3681 -0.3660 -0.0300 -0.0253 0.1371 0.1388 0.2717 0.2785 0.5127 0.5187 0.6395 0.6417 0.6805 0.6851 0.8717 0.8754 1.1575 1.1638 1.3597 1.3647 1.5330 1.5348 1.6277 1.6299 2.0277 2.0292 9.0940 9.0940 10.5583 10.5612 11.2329 11.2411 11.7420 11.7443 11.8531 11.8618 12.3334 12.3379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2000-0.3815 ( 5770 PWs) bands (ev): -16.8889 -16.8889 -16.8887 -16.8887 -15.7027 -15.7027 -15.7017 -15.7017 -15.1926 -15.1926 -15.1911 -15.1911 -15.1518 -15.1518 -15.1509 -15.1509 -6.1314 -6.1314 -6.1306 -6.1306 -3.9897 -3.9897 -3.9871 -3.9871 -3.1286 -3.1286 -3.1256 -3.1256 -2.9608 -2.9608 -2.9584 -2.9584 -0.8777 -0.8777 -0.8736 -0.8736 -0.4977 -0.4977 -0.4904 -0.4904 -0.0536 -0.0536 -0.0510 -0.0510 0.5100 0.5100 0.5237 0.5237 0.6643 0.6643 0.6763 0.6763 0.9573 0.9573 0.9619 0.9619 1.3406 1.3406 1.3489 1.3489 1.8950 1.8950 1.8984 1.8984 9.8214 9.8214 9.8224 9.8224 11.7005 11.7005 11.7118 11.7118 12.1238 12.1238 12.1253 12.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4000-0.0000 ( 5785 PWs) bands (ev): -16.8816 -16.8815 -16.5716 -16.5716 -16.0585 -16.0583 -15.7101 -15.7099 -15.2057 -15.2037 -15.1992 -15.1963 -15.1731 -15.1718 -15.1694 -15.1674 -6.1565 -6.1560 -5.5391 -5.5382 -4.5276 -4.5270 -4.0854 -4.0848 -3.0897 -3.0865 -2.9422 -2.9396 -2.8566 -2.8556 -2.7071 -2.7062 -1.0550 -1.0476 -0.8462 -0.8407 -0.7481 -0.7424 -0.4939 -0.4902 -0.1196 -0.1122 -0.0264 -0.0205 0.3072 0.3088 0.3937 0.4018 0.4568 0.4669 0.6521 0.6558 1.1376 1.1394 1.3196 1.3221 1.4613 1.4650 1.4941 1.4971 1.6069 1.6079 1.8156 1.8178 9.7537 9.7543 10.6732 10.6799 11.0230 11.0245 11.2369 11.2433 11.8319 11.8391 12.2281 12.2319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4000 0.1908 ( 5773 PWs) bands (ev): -16.8439 -16.8439 -16.6294 -16.6293 -16.0009 -16.0007 -15.7603 -15.7602 -15.2047 -15.2034 -15.1906 -15.1888 -15.1717 -15.1705 -15.1685 -15.1674 -6.0866 -6.0861 -5.6680 -5.6674 -4.3866 -4.3856 -4.0905 -4.0896 -3.0463 -3.0430 -2.9581 -2.9549 -2.8957 -2.8947 -2.7649 -2.7639 -1.1071 -1.1037 -0.8651 -0.8623 -0.6036 -0.5994 -0.5415 -0.5365 -0.1378 -0.1347 -0.0176 -0.0117 0.2274 0.2283 0.4260 0.4283 0.5775 0.5826 0.7067 0.7101 1.0209 1.0228 1.1533 1.1544 1.3045 1.3081 1.4863 1.4885 1.7659 1.7670 1.9292 1.9300 9.9550 9.9555 10.6268 10.6317 11.1785 11.1847 11.4759 11.4792 11.9102 11.9165 12.1609 12.1660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4000-0.3815 ( 5776 PWs) bands (ev): -16.7455 -16.7455 -16.7453 -16.7453 -15.8782 -15.8782 -15.8777 -15.8777 -15.1947 -15.1947 -15.1938 -15.1938 -15.1674 -15.1674 -15.1667 -15.1667 -5.9008 -5.9008 -5.9003 -5.9003 -4.1750 -4.1750 -4.1736 -4.1736 -2.9695 -2.9695 -2.9672 -2.9672 -2.8994 -2.8994 -2.8968 -2.8968 -1.0497 -1.0497 -1.0478 -1.0478 -0.4005 -0.4005 -0.3951 -0.3951 -0.2310 -0.2310 -0.2271 -0.2271 0.3740 0.3740 0.3774 0.3774 0.7535 0.7535 0.7575 0.7575 0.8979 0.8979 0.9007 0.9007 1.3541 1.3541 1.3573 1.3573 1.9408 1.9408 1.9422 1.9422 10.3804 10.3804 10.3822 10.3822 11.5724 11.5724 11.5777 11.5777 12.0191 12.0191 12.0223 12.0223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4000-0.0000 ( 5786 PWs) bands (ev): -16.6372 -16.6372 -16.3408 -16.3400 -16.2974 -16.2964 -15.9854 -15.9853 -15.2210 -15.2198 -15.2193 -15.2180 -15.1849 -15.1839 -15.1824 -15.1814 -5.6862 -5.6857 -5.1663 -5.1638 -5.0132 -5.0112 -4.5655 -4.5647 -2.8321 -2.8302 -2.7691 -2.7682 -2.6139 -2.6130 -2.5638 -2.5627 -1.0399 -1.0311 -0.9547 -0.9541 -0.8080 -0.7984 -0.6360 -0.6358 -0.2759 -0.2701 -0.2426 -0.2366 0.1043 0.1081 0.1661 0.1718 0.6311 0.6316 0.9155 0.9159 0.9278 0.9289 1.2103 1.2115 1.5438 1.5440 1.6204 1.6225 1.6424 1.6449 1.7659 1.7676 10.4569 10.4574 10.7198 10.7300 10.9228 10.9279 11.0419 11.0463 11.7847 11.7857 12.0222 12.0250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4000 0.1908 ( 5795 PWs) bands (ev): -16.6097 -16.6096 -16.4347 -16.4345 -16.1995 -16.1992 -16.0138 -16.0137 -15.2221 -15.2209 -15.2157 -15.2141 -15.1895 -15.1880 -15.1869 -15.1859 -5.6299 -5.6294 -5.3155 -5.3146 -4.8376 -4.8367 -4.5743 -4.5735 -2.8183 -2.8166 -2.7774 -2.7762 -2.6670 -2.6664 -2.6214 -2.6203 -1.0721 -1.0681 -0.9248 -0.9210 -0.7359 -0.7268 -0.6695 -0.6627 -0.3065 -0.2999 -0.1602 -0.1498 0.0571 0.0628 0.1885 0.1928 0.6864 0.6870 0.8475 0.8505 0.9191 0.9222 1.0684 1.0693 1.4847 1.4856 1.5948 1.5965 1.7592 1.7612 1.8249 1.8258 10.6284 10.6290 10.7901 10.7973 11.1159 11.1218 11.2838 11.2861 11.8214 11.8230 12.0482 12.0530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4000-0.3815 ( 5780 PWs) bands (ev): -16.5357 -16.5357 -16.5355 -16.5355 -16.0920 -16.0920 -16.0917 -16.0917 -15.2164 -15.2164 -15.2161 -15.2161 -15.1927 -15.1927 -15.1925 -15.1925 -5.4903 -5.4903 -5.4898 -5.4898 -4.6512 -4.6512 -4.6503 -4.6503 -2.7622 -2.7622 -2.7611 -2.7611 -2.7334 -2.7334 -2.7317 -2.7317 -1.0265 -1.0265 -1.0246 -1.0246 -0.6145 -0.6145 -0.6125 -0.6125 -0.2894 -0.2894 -0.2860 -0.2860 0.1745 0.1745 0.1762 0.1762 0.7932 0.7932 0.7938 0.7938 0.8758 0.8758 0.8775 0.8775 1.5269 1.5269 1.5278 1.5278 1.8493 1.8493 1.8502 1.8502 10.8717 10.8717 10.8751 10.8751 11.4752 11.4752 11.4802 11.4802 11.9607 11.9607 11.9671 11.9671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.0597 ev ! total energy = -301.44114078 Ry Harris-Foulkes estimate = -301.44114079 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -150.25880989 Ry hartree contribution = 108.82916916 Ry xc contribution = -81.09281519 Ry ewald contribution = -178.91868486 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file SiO2.save init_run : 5.07s CPU 16.83s WALL ( 1 calls) electrons : 236.28s CPU 242.20s WALL ( 1 calls) Called by init_run: wfcinit : 2.89s CPU 5.16s WALL ( 1 calls) potinit : 0.48s CPU 1.61s WALL ( 1 calls) Called by electrons: c_bands : 210.41s CPU 214.54s WALL ( 22 calls) sum_band : 22.65s CPU 23.02s WALL ( 22 calls) v_of_rho : 0.41s CPU 0.88s WALL ( 23 calls) v_h : 0.02s CPU 0.02s WALL ( 23 calls) v_xc : 0.38s CPU 0.62s WALL ( 23 calls) newd : 2.51s CPU 2.75s WALL ( 23 calls) mix_rho : 0.45s CPU 1.26s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.42s WALL ( 810 calls) cegterg : 206.72s CPU 210.62s WALL ( 396 calls) Called by sum_band: sum_band:bec : 1.23s CPU 1.34s WALL ( 396 calls) addusdens : 0.98s CPU 0.99s WALL ( 22 calls) Called by *egterg: h_psi : 103.70s CPU 106.03s WALL ( 1604 calls) s_psi : 8.15s CPU 8.25s WALL ( 1604 calls) g_psi : 0.22s CPU 0.22s WALL ( 1190 calls) cdiaghg : 59.93s CPU 59.91s WALL ( 1586 calls) cegterg:over : 17.56s CPU 17.37s WALL ( 1190 calls) cegterg:upda : 4.60s CPU 4.94s WALL ( 1190 calls) cegterg:last : 2.35s CPU 2.47s WALL ( 416 calls) Called by h_psi: h_psi:vloc : 83.49s CPU 84.53s WALL ( 1604 calls) h_psi:vnl : 20.08s CPU 21.25s WALL ( 1604 calls) add_vuspsi : 6.69s CPU 7.16s WALL ( 1604 calls) General routines calbec : 17.77s CPU 18.40s WALL ( 2000 calls) fft : 1.24s CPU 2.24s WALL ( 697 calls) ffts : 0.08s CPU 0.07s WALL ( 180 calls) fftw : 93.38s CPU 93.90s WALL ( 414628 calls) interpolate : 0.41s CPU 0.42s WALL ( 180 calls) Parallel routines fft_scatter : 52.02s CPU 52.70s WALL ( 415505 calls) PWSCF : 4m 7.81s CPU 4m50.24s WALL This run was terminated on: 6:42: 3 20Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=