Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:59:42 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 36 processors 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 file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 62 35 10 2414 1053 164 Max 63 36 11 2419 1074 167 Sum 2233 1285 367 86939 38337 5945 bravais-lattice index = 14 lattice parameter (alat) = 10.0167 a.u. unit-cell volume = 883.2729 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 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)= 10.016682 celldm(2)= 1.000000 celldm(3)= 1.014829 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 1.014829 ) 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 0.985388 ) 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 Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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) Pb 14.00 207.20000 Pb( 1.00) Sb 5.00 121.76000 Sb( 1.00) 12 Sym. Ops., with inversion, found 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 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 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1970776), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3941553), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.1970776), wk = 0.0666667 k( 6) = ( 0.0000000 0.1924501 0.3941553), wk = 0.0666667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.1970776), wk = 0.0666667 k( 9) = ( 0.0000000 0.3849002 0.3941553), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.1970776), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.3941553), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.1970776), wk = 0.0333333 k( 15) = ( 0.1666667 0.2886751 0.3941553), wk = 0.0333333 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.1970776), wk = 0.0666667 k( 18) = ( 0.1666667 0.4811252 0.3941553), wk = 0.0666667 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.1970776), wk = 0.0111111 k( 21) = ( 0.3333333 0.5773503 0.3941553), wk = 0.0111111 k( 22) = ( -0.1666667 -0.2886751 0.1970776), wk = 0.0333333 k( 23) = ( -0.1666667 -0.2886751 0.3941553), wk = 0.0333333 k( 24) = ( -0.1666667 -0.4811252 0.1970776), wk = 0.0666667 k( 25) = ( -0.1666667 -0.4811252 0.3941553), wk = 0.0666667 k( 26) = ( -0.3333333 -0.5773503 0.1970776), wk = 0.0111111 k( 27) = ( -0.3333333 -0.5773503 0.3941553), wk = 0.0111111 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 = 0.0333333 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0333333 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0666667 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0666667 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0111111 k( 21) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0111111 k( 22) = ( -0.1666667 -0.1666667 0.2000000), wk = 0.0333333 k( 23) = ( -0.1666667 -0.1666667 0.4000000), wk = 0.0333333 k( 24) = ( -0.1666667 -0.3333333 0.2000000), wk = 0.0666667 k( 25) = ( -0.1666667 -0.3333333 0.4000000), wk = 0.0666667 k( 26) = ( -0.3333333 -0.3333333 0.2000000), wk = 0.0111111 k( 27) = ( -0.3333333 -0.3333333 0.4000000), wk = 0.0111111 Dense grid: 86939 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 38337 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 280, 72) NL pseudopotentials 0.40 Mb ( 140, 186) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2416) G-vector shells 0.01 Mb ( 1148) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.23 Mb ( 280, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.41 Mb ( 186, 2, 72) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 59.99779, renormalised to 60.00000 Starting wfc are 82 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 55.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 8.8 secs total energy = -367.63790884 Ry Harris-Foulkes estimate = -369.87234899 Ry estimated scf accuracy < 2.94877383 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-03, avg # of iterations = 4.0 total cpu time spent up to now is 15.3 secs total energy = -368.52776425 Ry Harris-Foulkes estimate = -370.37885393 Ry estimated scf accuracy < 4.00495003 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-03, avg # of iterations = 1.1 total cpu time spent up to now is 18.9 secs total energy = -368.69083784 Ry Harris-Foulkes estimate = -368.88028783 Ry estimated scf accuracy < 0.58069874 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-04, avg # of iterations = 4.0 negative rho (up, down): 7.169E-04 0.000E+00 total cpu time spent up to now is 25.4 secs total energy = -369.32909978 Ry Harris-Foulkes estimate = -369.35743816 Ry estimated scf accuracy < 0.23645789 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-04, avg # of iterations = 1.0 negative rho (up, down): 3.220E-03 0.000E+00 total cpu time spent up to now is 29.0 secs total energy = -369.29673364 Ry Harris-Foulkes estimate = -369.33116831 Ry estimated scf accuracy < 0.16501534 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-04, avg # of iterations = 1.1 negative rho (up, down): 2.516E-03 0.000E+00 total cpu time spent up to now is 32.6 secs total energy = -369.30608414 Ry Harris-Foulkes estimate = -369.30346503 Ry estimated scf accuracy < 0.06877540 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 1.0 negative rho (up, down): 1.420E-03 0.000E+00 total cpu time spent up to now is 36.2 secs total energy = -369.29612984 Ry Harris-Foulkes estimate = -369.30713827 Ry estimated scf accuracy < 0.07082793 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 1.5 negative rho (up, down): 9.741E-05 0.000E+00 total cpu time spent up to now is 40.0 secs total energy = -369.29193517 Ry Harris-Foulkes estimate = -369.29828026 Ry estimated scf accuracy < 0.03705692 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-05, avg # of iterations = 1.4 total cpu time spent up to now is 43.7 secs total energy = -369.28984688 Ry Harris-Foulkes estimate = -369.29338313 Ry estimated scf accuracy < 0.02045372 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 3.0 total cpu time spent up to now is 48.0 secs total energy = -369.29097140 Ry Harris-Foulkes estimate = -369.29114701 Ry estimated scf accuracy < 0.00907707 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 4.5 total cpu time spent up to now is 52.8 secs total energy = -369.29304745 Ry Harris-Foulkes estimate = -369.29186133 Ry estimated scf accuracy < 0.00552103 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-06, avg # of iterations = 2.8 total cpu time spent up to now is 56.9 secs total energy = -369.28695156 Ry Harris-Foulkes estimate = -369.29320688 Ry estimated scf accuracy < 0.00829378 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-06, avg # of iterations = 4.2 negative rho (up, down): 2.595E-05 0.000E+00 total cpu time spent up to now is 64.2 secs total energy = -369.29448191 Ry Harris-Foulkes estimate = -369.29338689 Ry estimated scf accuracy < 0.00933544 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-06, avg # of iterations = 2.0 negative rho (up, down): 1.362E-03 0.000E+00 total cpu time spent up to now is 68.3 secs total energy = -369.29678641 Ry Harris-Foulkes estimate = -369.29488408 Ry estimated scf accuracy < 0.01241376 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-06, avg # of iterations = 2.0 total cpu time spent up to now is 73.3 secs total energy = -369.28878743 Ry Harris-Foulkes estimate = -369.29747559 Ry estimated scf accuracy < 0.01935108 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-06, avg # of iterations = 3.0 total cpu time spent up to now is 78.9 secs total energy = -369.29113366 Ry Harris-Foulkes estimate = -369.29149057 Ry estimated scf accuracy < 0.00296507 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-06, avg # of iterations = 1.3 total cpu time spent up to now is 82.6 secs total energy = -369.28999250 Ry Harris-Foulkes estimate = -369.29118340 Ry estimated scf accuracy < 0.00199108 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-06, avg # of iterations = 3.2 total cpu time spent up to now is 88.3 secs total energy = -369.29069040 Ry Harris-Foulkes estimate = -369.29068782 Ry estimated scf accuracy < 0.00002071 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-08, avg # of iterations = 4.0 total cpu time spent up to now is 95.2 secs total energy = -369.29068559 Ry Harris-Foulkes estimate = -369.29070634 Ry estimated scf accuracy < 0.00001526 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-08, avg # of iterations = 3.0 total cpu time spent up to now is 101.0 secs total energy = -369.29069984 Ry Harris-Foulkes estimate = -369.29069911 Ry estimated scf accuracy < 0.00000196 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-09, avg # of iterations = 2.3 total cpu time spent up to now is 105.1 secs total energy = -369.29069932 Ry Harris-Foulkes estimate = -369.29069995 Ry estimated scf accuracy < 0.00000127 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-09, avg # of iterations = 3.1 total cpu time spent up to now is 110.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4763 PWs) bands (ev): -13.7338 -13.7338 -11.6448 -11.6448 -11.6010 -11.6010 -11.4641 -11.4641 -10.5318 -10.5318 -10.5171 -10.5171 -10.1817 -10.1817 -10.1695 -10.1695 -7.6634 -7.6634 -7.6416 -7.6416 -7.6314 -7.6314 -3.6909 -3.6909 -1.7881 -1.7881 0.5012 0.5012 1.1985 1.1985 1.3264 1.3264 1.5035 1.5035 1.6508 1.6508 2.3875 2.3875 3.4974 3.4974 3.9342 3.9342 4.0695 4.0695 4.0715 4.0715 4.0907 4.0907 4.1819 4.1819 4.8045 4.8045 4.8182 4.8182 4.8476 4.8476 4.9666 4.9666 4.9825 4.9825 9.6738 9.6738 10.6178 10.6178 11.3160 11.3160 11.9468 11.9468 12.9803 12.9803 14.5997 14.5997 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 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 0.1971 ( 4780 PWs) bands (ev): -13.7149 -13.7149 -11.6198 -11.6198 -11.5737 -11.5737 -11.5034 -11.5034 -10.6223 -10.6223 -10.6094 -10.6094 -10.1240 -10.1240 -10.1082 -10.1082 -7.6633 -7.6633 -7.6245 -7.6245 -7.6166 -7.6166 -3.6787 -3.6787 -1.5176 -1.5176 0.4565 0.4565 0.9922 0.9922 1.1366 1.1366 1.5228 1.5228 1.5963 1.5963 1.6762 1.6762 3.6638 3.6638 4.1257 4.1257 4.1304 4.1304 4.1421 4.1421 4.2659 4.2659 4.4151 4.4151 4.7551 4.7551 4.7721 4.7721 5.0456 5.0456 5.0578 5.0578 5.2030 5.2030 9.2040 9.2040 10.8189 10.8189 11.4292 11.4292 11.9941 11.9941 12.7107 12.7107 14.0326 14.0326 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 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 0.3942 ( 4780 PWs) bands (ev): -13.6830 -13.6830 -11.5739 -11.5739 -11.5678 -11.5678 -11.5229 -11.5229 -10.7437 -10.7437 -10.7345 -10.7345 -10.0615 -10.0615 -10.0396 -10.0396 -7.6633 -7.6633 -7.5967 -7.5967 -7.5922 -7.5922 -3.6585 -3.6585 -0.7663 -0.7663 0.3406 0.3406 0.3839 0.3839 0.7658 0.7658 0.9179 0.9179 1.5083 1.5083 1.6472 1.6472 3.8586 3.8586 4.2115 4.2115 4.2129 4.2129 4.3006 4.3006 4.5252 4.5252 4.5719 4.5719 4.7763 4.7763 4.7838 4.7838 5.0790 5.0790 5.0958 5.0958 5.9611 5.9611 8.6166 8.6166 10.6693 10.6693 11.6157 11.6157 12.3198 12.3198 12.5208 12.5208 13.2554 13.2554 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 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 0.1925-0.0000 ( 4809 PWs) bands (ev): -13.6328 -13.6328 -11.7981 -11.7981 -11.6654 -11.6654 -11.3852 -11.3852 -10.5976 -10.5976 -10.5650 -10.5650 -10.1585 -10.1585 -10.1337 -10.1337 -7.6637 -7.6637 -7.6356 -7.6356 -7.6244 -7.6244 -3.4414 -3.4414 -1.7168 -1.7168 0.4309 0.4309 1.0917 1.0917 1.2922 1.2922 1.4125 1.4125 1.8930 1.8930 1.9494 1.9494 3.3500 3.3500 3.8897 3.8897 3.9975 3.9975 4.0771 4.0771 4.2153 4.2153 4.5434 4.5434 4.5669 4.5669 4.8855 4.8855 4.9183 4.9183 5.0557 5.0557 5.1052 5.1052 9.6874 9.6874 10.7748 10.7748 11.3159 11.3159 12.0738 12.0738 12.7046 12.7046 14.1712 14.1712 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 1.0000 1.0000 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 0.1971 ( 4806 PWs) bands (ev): -13.6157 -13.6157 -11.7824 -11.7824 -11.6447 -11.6447 -11.4203 -11.4203 -10.7040 -10.7040 -10.5498 -10.5498 -10.1733 -10.1733 -10.0720 -10.0720 -7.6640 -7.6640 -7.6338 -7.6338 -7.6060 -7.6060 -3.4354 -3.4354 -1.4783 -1.4783 0.3894 0.3894 0.6838 0.6838 1.1848 1.1848 1.3826 1.3826 1.8512 1.8512 1.9779 1.9779 3.4364 3.4364 3.7146 3.7146 3.9889 3.9889 4.1674 4.1674 4.3086 4.3086 4.5047 4.5047 4.6955 4.6955 4.8069 4.8069 4.9704 4.9704 5.1508 5.1508 5.5266 5.5266 9.3788 9.3788 10.7551 10.7551 11.4051 11.4051 12.1283 12.1283 12.6925 12.6925 13.8723 13.8723 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 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 0.3942 ( 4782 PWs) bands (ev): -13.5871 -13.5871 -11.7487 -11.7487 -11.6190 -11.6190 -11.4763 -11.4763 -10.7574 -10.7574 -10.6594 -10.6594 -10.1044 -10.1044 -10.0511 -10.0511 -7.6638 -7.6638 -7.6133 -7.6133 -7.5947 -7.5947 -3.4259 -3.4259 -0.8457 -0.8457 -0.0462 -0.0462 0.3698 0.3698 0.9623 0.9623 1.2825 1.2825 1.6544 1.6544 1.9087 1.9087 3.5716 3.5716 3.7511 3.7511 4.1865 4.1865 4.3699 4.3699 4.3996 4.3996 4.5701 4.5701 4.6182 4.6182 4.7596 4.7596 5.0351 5.0351 5.1702 5.1702 6.0377 6.0377 9.0309 9.0309 10.5644 10.5644 11.4821 11.4821 12.3178 12.3178 12.7355 12.7355 13.4373 13.4373 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 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 0.3849-0.0000 ( 4807 PWs) bands (ev): -13.3553 -13.3553 -12.2109 -12.2109 -11.7099 -11.7099 -11.2816 -11.2816 -10.6946 -10.6946 -10.6267 -10.6267 -10.1401 -10.1401 -10.0943 -10.0943 -7.6646 -7.6646 -7.6272 -7.6272 -7.6082 -7.6082 -2.8631 -2.8631 -1.5130 -1.5130 0.3926 0.3926 0.4530 0.4530 0.9947 0.9947 1.3670 1.3670 1.8202 1.8202 2.1616 2.1616 3.0727 3.0727 3.8294 3.8294 3.9260 3.9260 4.1960 4.1960 4.2989 4.2989 4.3468 4.3468 4.6095 4.6095 4.9174 4.9174 5.0260 5.0260 5.1349 5.1349 5.7989 5.7989 9.6593 9.6593 10.8443 10.8443 11.2262 11.2262 12.1840 12.1840 12.5622 12.5622 13.9463 13.9463 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 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 0.3849 0.1971 ( 4809 PWs) bands (ev): -13.3440 -13.3440 -12.1971 -12.1971 -11.7090 -11.7090 -11.2945 -11.2945 -10.7486 -10.7486 -10.5791 -10.5791 -10.1768 -10.1768 -10.0792 -10.0792 -7.6661 -7.6661 -7.6318 -7.6318 -7.6059 -7.6059 -2.8668 -2.8668 -1.3641 -1.3641 -0.0346 -0.0346 0.5317 0.5317 1.2151 1.2151 1.4218 1.4218 1.8498 1.8498 2.2306 2.2306 3.0900 3.0900 3.5446 3.5446 3.8178 3.8178 4.2315 4.2315 4.3975 4.3975 4.4562 4.4562 4.5649 4.5649 4.8946 4.8946 4.9963 4.9963 5.1615 5.1615 5.8783 5.8783 9.6777 9.6777 10.5862 10.5862 11.3550 11.3550 12.2362 12.2362 12.7488 12.7488 13.7777 13.7777 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 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 0.3849 0.3942 ( 4814 PWs) bands (ev): -13.3255 -13.3255 -12.1725 -12.1725 -11.7119 -11.7119 -11.3144 -11.3144 -10.7832 -10.7832 -10.5733 -10.5733 -10.1708 -10.1708 -10.1011 -10.1011 -7.6683 -7.6683 -7.6325 -7.6325 -7.6090 -7.6090 -2.8711 -2.8711 -0.9984 -0.9984 -0.5359 -0.5359 0.5371 0.5371 1.3317 1.3317 1.5238 1.5238 1.8205 1.8205 2.4528 2.4528 3.0770 3.0770 3.1982 3.1982 3.9576 3.9576 4.1665 4.1665 4.3871 4.3871 4.4905 4.4905 4.5586 4.5586 4.8373 4.8373 5.0262 5.0262 5.1710 5.1710 5.9295 5.9295 9.7689 9.7689 10.3843 10.3843 11.3395 11.3395 12.3207 12.3207 12.9849 12.9849 13.7639 13.7639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4808 PWs) bands (ev): -13.0999 -13.0999 -12.5321 -12.5321 -11.7220 -11.7220 -11.2454 -11.2454 -10.7226 -10.7226 -10.6524 -10.6524 -10.1427 -10.1427 -10.0813 -10.0813 -7.6653 -7.6653 -7.6231 -7.6231 -7.6009 -7.6009 -2.5112 -2.5112 -1.2456 -1.2456 -0.3278 -0.3278 0.4583 0.4583 1.2595 1.2595 1.3859 1.3859 1.6666 1.6666 1.8775 1.8775 3.3394 3.3394 3.7547 3.7547 3.8229 3.8229 4.0133 4.0133 4.2180 4.2180 4.6583 4.6583 4.7289 4.7289 4.7676 4.7676 5.1115 5.1115 5.1401 5.1401 6.1428 6.1428 9.6047 9.6047 10.8593 10.8593 11.0588 11.0588 11.9958 11.9958 12.8730 12.8730 13.8582 13.8585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1971 ( 4810 PWs) bands (ev): -13.0975 -13.0975 -12.5120 -12.5120 -11.7339 -11.7339 -11.2269 -11.2269 -10.7726 -10.7726 -10.6043 -10.6043 -10.1627 -10.1627 -10.0990 -10.0990 -7.6671 -7.6671 -7.6209 -7.6209 -7.6163 -7.6163 -2.5082 -2.5082 -1.1903 -1.1903 -0.5473 -0.5473 0.6617 0.6617 1.2184 1.2184 1.5312 1.5312 1.7816 1.7816 1.9683 1.9683 3.2949 3.2949 3.3437 3.3437 3.7898 3.7898 4.1808 4.1808 4.4515 4.4515 4.5450 4.5450 4.7055 4.7055 4.7537 4.7537 5.0939 5.0939 5.1430 5.1430 5.9058 5.9058 9.8295 9.8295 10.5248 10.5248 11.2765 11.2765 12.1396 12.1396 12.8387 12.8387 14.0542 14.0542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3942 ( 4806 PWs) bands (ev): -13.0935 -13.0935 -12.4776 -12.4776 -11.7528 -11.7528 -11.1949 -11.1949 -10.8433 -10.8433 -10.5280 -10.5280 -10.2015 -10.2015 -10.1340 -10.1340 -7.6736 -7.6736 -7.6380 -7.6380 -7.6166 -7.6166 -2.4947 -2.4947 -1.1020 -1.1020 -0.8038 -0.8038 0.9216 0.9216 1.1858 1.1858 1.6264 1.6264 1.7663 1.7663 2.5963 2.5963 3.0105 3.0105 3.2153 3.2153 3.8172 3.8172 4.1311 4.1311 4.1673 4.1673 4.2887 4.2887 4.8132 4.8132 4.9219 4.9219 4.9883 4.9883 5.1489 5.1489 5.7629 5.7629 10.0109 10.0109 10.4333 10.4333 11.2738 11.2738 12.3055 12.3055 13.0821 13.0821 13.8636 13.8636 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 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 0.2887-0.0000 ( 4817 PWs) bands (ev): -13.4411 -13.4411 -12.0763 -12.0763 -11.7184 -11.7184 -11.3019 -11.3019 -10.7288 -10.7288 -10.5569 -10.5569 -10.1444 -10.1444 -10.1020 -10.1020 -7.6643 -7.6643 -7.6288 -7.6288 -7.6128 -7.6128 -3.0126 -3.0126 -1.5989 -1.5989 0.4625 0.4625 0.6639 0.6639 0.9976 0.9976 1.3873 1.3873 1.7061 1.7061 2.3095 2.3095 3.0360 3.0360 3.7384 3.7384 3.9091 3.9091 4.2202 4.2202 4.3922 4.3922 4.4468 4.4468 4.5564 4.5564 4.8613 4.8613 5.0631 5.0631 5.1198 5.1198 5.5890 5.5890 9.6812 9.6812 10.8321 10.8321 11.2733 11.2733 12.2271 12.2271 12.4318 12.4318 13.9036 13.9036 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 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 0.1971 ( 4799 PWs) bands (ev): -13.4264 -13.4264 -12.0445 -12.0445 -11.7280 -11.7280 -11.3151 -11.3151 -10.8291 -10.8291 -10.5083 -10.5083 -10.1714 -10.1714 -10.0714 -10.0714 -7.6650 -7.6650 -7.6252 -7.6252 -7.5998 -7.5998 -3.0307 -3.0307 -1.4007 -1.4007 0.3162 0.3162 0.4784 0.4784 1.1643 1.1643 1.3320 1.3320 1.6587 1.6587 2.3264 2.3264 3.0478 3.0478 3.6083 3.6083 3.8964 3.8964 4.0963 4.0963 4.3155 4.3155 4.4965 4.4965 4.7542 4.7542 4.8868 4.8868 4.9813 4.9813 5.1498 5.1498 5.9718 5.9718 9.5606 9.5606 10.5283 10.5283 11.4280 11.4280 12.4419 12.4419 12.6111 12.6111 13.4975 13.4975 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 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 0.3942 ( 4812 PWs) bands (ev): -13.4046 -13.4046 -12.0356 -12.0356 -11.7040 -11.7040 -11.3567 -11.3567 -10.8330 -10.8330 -10.5495 -10.5495 -10.1571 -10.1571 -10.0795 -10.0795 -7.6663 -7.6663 -7.6277 -7.6277 -7.5983 -7.5983 -3.0291 -3.0291 -0.9270 -0.9270 -0.3982 -0.3982 0.4194 0.4194 1.1753 1.1753 1.6310 1.6310 1.7334 1.7334 2.3016 2.3016 3.0164 3.0164 3.4545 3.4545 4.0059 4.0059 4.0568 4.0568 4.4736 4.4736 4.5178 4.5178 4.6729 4.6729 4.7419 4.7419 5.0504 5.0504 5.1848 5.1848 6.1117 6.1117 9.5008 9.5008 10.3708 10.3708 11.4697 11.4697 12.4392 12.4392 12.8081 12.8081 13.5950 13.5950 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 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 0.4811-0.0000 ( 4800 PWs) bands (ev): -13.1192 -13.1192 -12.4789 -12.4789 -11.7654 -11.7654 -11.2171 -11.2171 -10.8733 -10.8733 -10.5086 -10.5086 -10.1440 -10.1440 -10.0910 -10.0910 -7.6653 -7.6653 -7.6204 -7.6204 -7.6042 -7.6042 -2.4327 -2.4327 -1.4455 -1.4455 -0.2234 -0.2234 0.5873 0.5873 0.9805 0.9805 1.5311 1.5311 1.7198 1.7198 2.0654 2.0654 2.7774 2.7774 3.5850 3.5850 4.0557 4.0557 4.3369 4.3369 4.4244 4.4244 4.4945 4.4945 4.7075 4.7075 4.8651 4.8651 5.0405 5.0405 5.1176 5.1176 6.0921 6.0921 9.6791 9.6791 10.7054 10.7054 11.1434 11.1434 11.8900 11.8900 12.6312 12.6312 14.1121 14.1121 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 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 0.4811 0.1971 ( 4804 PWs) bands (ev): -13.1093 -13.1093 -12.4563 -12.4563 -11.7605 -11.7605 -11.2185 -11.2185 -10.9299 -10.9299 -10.5094 -10.5094 -10.1520 -10.1520 -10.0856 -10.0856 -7.6650 -7.6650 -7.6123 -7.6123 -7.6007 -7.6007 -2.4676 -2.4676 -1.3925 -1.3925 -0.2057 -0.2057 0.7074 0.7074 1.1210 1.1210 1.4443 1.4443 1.5651 1.5651 2.1194 2.1194 2.8296 2.8296 3.1818 3.1818 4.0383 4.0383 4.3581 4.3581 4.5041 4.5041 4.5856 4.5856 4.7252 4.7252 4.8459 4.8459 5.0053 5.0053 5.1198 5.1198 6.2681 6.2681 9.6214 9.6214 10.3065 10.3065 11.4162 11.4162 12.4356 12.4356 12.6446 12.6446 13.7609 13.7609 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 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 0.4811 0.3942 ( 4829 PWs) bands (ev): -13.1010 -13.1010 -12.4463 -12.4463 -11.7557 -11.7557 -11.2008 -11.2008 -10.9185 -10.9185 -10.5025 -10.5025 -10.1877 -10.1877 -10.1219 -10.1219 -7.6695 -7.6695 -7.6325 -7.6325 -7.6109 -7.6109 -2.4570 -2.4570 -1.2321 -1.2321 -0.6309 -0.6309 0.6962 0.6962 1.3136 1.3136 1.6357 1.6357 1.8899 1.8899 2.4469 2.4469 2.7915 2.7915 3.0936 3.0936 3.8514 3.8514 4.0946 4.0946 4.3226 4.3226 4.5590 4.5590 4.7072 4.7072 4.8917 4.8917 4.9688 4.9688 5.1791 5.1791 5.9905 5.9905 9.8048 9.8048 10.2775 10.2775 11.5021 11.5021 12.5176 12.5176 13.0106 13.0106 13.6926 13.6926 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 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 = 0.3333 0.5774-0.0000 ( 4815 PWs) bands (ev): -12.8073 -12.8073 -12.7883 -12.7883 -11.8176 -11.8176 -11.0830 -11.0830 -11.0694 -11.0694 -10.4187 -10.4187 -10.1532 -10.1532 -10.1004 -10.1004 -7.6657 -7.6657 -7.6101 -7.6101 -7.6100 -7.6100 -1.8277 -1.8277 -1.8213 -1.8213 -0.5147 -0.5147 0.8043 0.8043 0.9048 0.9048 1.4896 1.4896 2.0097 2.0097 2.0518 2.0518 2.1950 2.1950 3.3883 3.3883 4.3671 4.3671 4.4575 4.4575 4.4680 4.4680 4.7132 4.7132 4.7335 4.7335 4.8380 4.8380 4.9989 4.9989 5.0084 5.0084 6.1914 6.1914 9.8322 9.8322 10.4195 10.4195 11.1186 11.1186 11.7256 11.7256 12.5410 12.5410 14.4511 14.4511 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 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 = 0.3333 0.5774 0.1971 ( 4794 PWs) bands (ev): -12.7939 -12.7939 -12.7758 -12.7758 -11.7894 -11.7894 -11.1083 -11.1083 -11.1008 -11.1008 -10.4633 -10.4633 -10.1420 -10.1420 -10.0935 -10.0935 -7.6640 -7.6640 -7.6017 -7.6017 -7.6007 -7.6007 -1.8782 -1.8782 -1.8733 -1.8733 -0.1860 -0.1860 0.8486 0.8486 0.9345 0.9345 1.2084 1.2084 2.0969 2.0969 2.1352 2.1352 2.2146 2.2146 2.9412 2.9412 4.3435 4.3435 4.5198 4.5198 4.5433 4.5433 4.6497 4.6497 4.6624 4.6624 4.9312 4.9312 4.9364 4.9364 5.0835 5.0835 6.4684 6.4684 9.5419 9.5419 10.1384 10.1384 11.4420 11.4420 12.4193 12.4193 12.6015 12.6015 14.1094 14.1095 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 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 = 0.3333 0.5774 0.3942 ( 4812 PWs) bands (ev): -12.7920 -12.7920 -12.7751 -12.7751 -11.7726 -11.7726 -11.0678 -11.0678 -11.0663 -11.0663 -10.4810 -10.4810 -10.1788 -10.1788 -10.1416 -10.1416 -7.6678 -7.6678 -7.6263 -7.6263 -7.6212 -7.6212 -1.8448 -1.8448 -1.8330 -1.8330 -0.5586 -0.5586 0.8325 0.8325 0.9173 0.9173 2.0381 2.0381 2.2309 2.2309 2.4308 2.4308 2.4592 2.4592 2.6766 2.6766 4.0283 4.0283 4.1087 4.1087 4.3207 4.3207 4.6791 4.6791 4.6851 4.6851 4.9263 4.9263 4.9295 4.9295 5.1764 5.1764 5.9599 5.9599 9.7484 9.7484 10.2417 10.2417 11.6145 11.6145 12.7804 12.7804 12.9184 12.9184 13.5600 13.5601 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 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 0.1971 ( 4799 PWs) bands (ev): -13.4290 -13.4290 -12.0867 -12.0867 -11.6887 -11.6887 -11.3321 -11.3321 -10.6582 -10.6582 -10.6181 -10.6181 -10.1921 -10.1921 -10.0758 -10.0758 -7.6660 -7.6660 -7.6435 -7.6435 -7.6083 -7.6083 -2.9996 -2.9996 -1.4429 -1.4429 0.1140 0.1140 0.4180 0.4180 1.1476 1.1476 1.5458 1.5458 2.1052 2.1052 2.2814 2.2814 2.9096 2.9096 3.6985 3.6985 3.9017 3.9017 4.2617 4.2617 4.3375 4.3375 4.4358 4.4358 4.4690 4.4690 4.8353 4.8353 5.0351 5.0351 5.1751 5.1751 5.6745 5.6745 9.6435 9.6435 10.7199 10.7199 11.2898 11.2898 12.1168 12.1168 12.7314 12.7314 14.0594 14.0594 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 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 0.3942 ( 4812 PWs) bands (ev): -13.4063 -13.4063 -12.0629 -12.0629 -11.6797 -11.6797 -11.3640 -11.3640 -10.7325 -10.7325 -10.6217 -10.6217 -10.1503 -10.1503 -10.0947 -10.0947 -7.6659 -7.6659 -7.6265 -7.6265 -7.6168 -7.6168 -3.0092 -3.0092 -1.0143 -1.0143 -0.3785 -0.3785 0.3809 0.3809 1.3191 1.3191 1.4242 1.4242 2.0428 2.0428 2.2755 2.2755 2.9200 2.9200 3.5557 3.5557 4.0867 4.0867 4.1944 4.1944 4.3967 4.3967 4.5114 4.5114 4.5212 4.5212 4.7772 4.7772 5.0447 5.0447 5.1803 5.1803 5.8335 5.8335 9.6620 9.6620 10.4814 10.4814 11.2506 11.2506 12.2992 12.2992 12.9398 12.9398 13.8629 13.8630 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 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 =-0.1667-0.4811 0.1971 ( 4804 PWs) bands (ev): -13.1169 -13.1169 -12.4829 -12.4829 -11.7652 -11.7652 -11.1957 -11.1957 -10.8146 -10.8146 -10.5153 -10.5153 -10.1856 -10.1856 -10.1193 -10.1193 -7.6696 -7.6696 -7.6407 -7.6407 -7.6216 -7.6216 -2.4033 -2.4033 -1.3624 -1.3624 -0.5842 -0.5842 0.5961 0.5961 1.0210 1.0210 1.7795 1.7795 2.0730 2.0730 2.2405 2.2405 2.7496 2.7496 3.7483 3.7483 4.0058 4.0058 4.2012 4.2012 4.3205 4.3205 4.4440 4.4440 4.5097 4.5097 4.8375 4.8375 5.1032 5.1032 5.1353 5.1353 5.5700 5.5700 10.0649 10.0649 10.6586 10.6586 11.1205 11.1205 11.8176 11.8176 12.7231 12.7231 14.2484 14.2484 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 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 =-0.1667-0.4811 0.3942 ( 4829 PWs) bands (ev): -13.1057 -13.1057 -12.4633 -12.4633 -11.7585 -11.7585 -11.1848 -11.1848 -10.8486 -10.8486 -10.5049 -10.5049 -10.1985 -10.1985 -10.1540 -10.1540 -7.6734 -7.6734 -7.6421 -7.6421 -7.6301 -7.6301 -2.4164 -2.4164 -1.2108 -1.2108 -0.7965 -0.7965 0.6148 0.6148 1.1685 1.1685 1.8465 1.8465 2.1842 2.1842 2.6236 2.6236 2.8564 2.8564 3.1414 3.1414 3.8970 3.8970 4.1345 4.1345 4.1954 4.1954 4.3976 4.3976 4.6278 4.6278 4.9675 4.9675 5.0531 5.0531 5.1235 5.1235 5.4719 5.4719 10.1584 10.1584 10.4844 10.4844 11.1769 11.1769 12.2326 12.2326 12.8688 12.8688 13.9468 13.9468 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 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 =-0.3333-0.5774 0.1971 ( 4794 PWs) bands (ev): -12.8135 -12.8135 -12.7950 -12.7950 -11.8188 -11.8188 -11.0230 -11.0230 -11.0139 -11.0139 -10.4073 -10.4073 -10.2002 -10.2002 -10.1563 -10.1563 -7.6727 -7.6727 -7.6413 -7.6413 -7.6322 -7.6322 -1.7629 -1.7629 -1.7484 -1.7484 -0.8950 -0.8950 0.7734 0.7734 0.8764 0.8764 2.0519 2.0519 2.2144 2.2144 2.2314 2.2314 2.2604 2.2604 3.9504 3.9504 4.2122 4.2122 4.2670 4.2670 4.3592 4.3592 4.5001 4.5001 4.5364 4.5364 4.5845 4.5845 5.0965 5.0965 5.1042 5.1042 5.3739 5.3739 10.4278 10.4278 10.8160 10.8160 10.8192 10.8192 11.4528 11.4528 12.6127 12.6127 14.5007 14.5007 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 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 =-0.3333-0.5774 0.3942 ( 4812 PWs) bands (ev): -12.8042 -12.8042 -12.7870 -12.7870 -11.7916 -11.7916 -11.0114 -11.0114 -11.0101 -11.0101 -10.4454 -10.4454 -10.2175 -10.2175 -10.1843 -10.1843 -7.6763 -7.6763 -7.6510 -7.6510 -7.6364 -7.6364 -1.7748 -1.7748 -1.7572 -1.7572 -0.9030 -0.9030 0.7865 0.7865 0.8797 0.8797 2.1819 2.1819 2.4891 2.4891 2.5425 2.5425 2.5941 2.5941 3.3387 3.3387 3.7556 3.7556 3.8808 3.8808 4.3305 4.3305 4.5809 4.5809 4.6015 4.6015 5.0312 5.0312 5.0530 5.0530 5.0611 5.0611 5.1552 5.1552 10.1871 10.1871 10.5769 10.5769 11.3335 11.3335 12.1035 12.1035 12.6319 12.6319 14.0791 14.0791 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 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 7.5299 ev ! total energy = -369.29069966 Ry Harris-Foulkes estimate = -369.29069965 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -108.56554601 Ry hartree contribution = 93.45713926 Ry xc contribution = -102.12455887 Ry ewald contribution = -252.05773404 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file Sb2PbO6.save init_run : 1.82s CPU 1.94s WALL ( 1 calls) electrons : 104.45s CPU 106.04s WALL ( 1 calls) Called by init_run: wfcinit : 1.41s CPU 1.45s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 86.83s CPU 88.06s WALL ( 22 calls) sum_band : 15.48s CPU 15.69s WALL ( 22 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 23 calls) v_h : 0.00s CPU 0.01s WALL ( 23 calls) v_xc : 0.10s CPU 0.10s WALL ( 23 calls) newd : 1.92s CPU 1.96s WALL ( 23 calls) mix_rho : 0.09s CPU 0.09s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.31s WALL ( 1215 calls) cegterg : 83.29s CPU 84.39s WALL ( 594 calls) Called by sum_band: sum_band:bec : 2.42s CPU 2.38s WALL ( 594 calls) addusdens : 1.59s CPU 1.59s WALL ( 22 calls) Called by *egterg: h_psi : 55.19s CPU 55.80s WALL ( 2144 calls) s_psi : 3.39s CPU 3.57s WALL ( 2144 calls) g_psi : 0.11s CPU 0.11s WALL ( 1523 calls) cdiaghg : 17.69s CPU 17.79s WALL ( 2117 calls) cegterg:over : 2.84s CPU 2.86s WALL ( 1523 calls) cegterg:upda : 2.04s CPU 2.08s WALL ( 1523 calls) cegterg:last : 0.79s CPU 0.84s WALL ( 594 calls) cdiaghg:chol : 1.00s CPU 1.05s WALL ( 2117 calls) cdiaghg:inve : 0.70s CPU 0.68s WALL ( 2117 calls) cdiaghg:para : 1.14s CPU 1.19s WALL ( 4234 calls) Called by h_psi: h_psi:vloc : 46.84s CPU 47.58s WALL ( 2144 calls) h_psi:vnl : 8.19s CPU 8.04s WALL ( 2144 calls) add_vuspsi : 4.24s CPU 4.06s WALL ( 2144 calls) General routines calbec : 5.35s CPU 5.45s WALL ( 2738 calls) fft : 0.23s CPU 0.23s WALL ( 697 calls) ffts : 0.03s CPU 0.04s WALL ( 180 calls) fftw : 52.30s CPU 53.24s WALL ( 520072 calls) interpolate : 0.10s CPU 0.10s WALL ( 180 calls) Parallel routines fft_scatter : 17.22s CPU 17.52s WALL ( 520949 calls) PWSCF : 1m50.14s CPU 1m53.37s WALL This run was terminated on: 21: 1:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=