Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:57:20 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 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 75 44 12 3009 1324 196 Max 76 45 13 3016 1341 201 Sum 2733 1597 437 108455 47961 7125 bravais-lattice index = 14 lattice parameter (alat) = 10.3028 a.u. unit-cell volume = 1101.2436 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 92.00 number of Kohn-Sham states= 110 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)= 10.302820 celldm(2)= 1.000000 celldm(3)= 1.006967 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 1.006967 ) 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 0.993082 ) 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Pb 14.00 207.20000 Pb( 1.00) 16 Sym. Ops., with inversion, found (12 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5034833 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5034833 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5034833 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5034833 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5034833 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5034833 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5034833 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5034833 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] 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 = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.1986163), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.3972326), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.1986163), wk = 0.0640000 k( 6) = ( 0.0000000 0.2000000 0.3972326), wk = 0.0640000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.1986163), wk = 0.0640000 k( 9) = ( 0.0000000 0.4000000 0.3972326), wk = 0.0640000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.2000000 0.1986163), wk = 0.0640000 k( 12) = ( 0.2000000 0.2000000 0.3972326), wk = 0.0640000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0640000 k( 14) = ( 0.2000000 0.4000000 0.1986163), wk = 0.1280000 k( 15) = ( 0.2000000 0.4000000 0.3972326), wk = 0.1280000 k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 17) = ( 0.4000000 0.4000000 0.1986163), wk = 0.0640000 k( 18) = ( 0.4000000 0.4000000 0.3972326), wk = 0.0640000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0640000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0640000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0640000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0640000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0640000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0640000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.1280000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1280000 k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 17) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0640000 k( 18) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 Dense grid: 108455 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 47961 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 342, 110) NL pseudopotentials 0.57 Mb ( 171, 220) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 3014) G-vector shells 0.01 Mb ( 1474) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.30 Mb ( 342, 440) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 0.74 Mb ( 220, 2, 110) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 91.99587, renormalised to 92.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 38.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 8.0 secs total energy = -731.82419904 Ry Harris-Foulkes estimate = -734.76696209 Ry estimated scf accuracy < 3.72172166 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-03, avg # of iterations = 3.9 total cpu time spent up to now is 15.6 secs total energy = -731.71486524 Ry Harris-Foulkes estimate = -736.39782215 Ry estimated scf accuracy < 12.25840186 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-03, avg # of iterations = 3.2 total cpu time spent up to now is 21.9 secs total energy = -733.98030150 Ry Harris-Foulkes estimate = -734.00237469 Ry estimated scf accuracy < 0.09019886 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.80E-05, avg # of iterations = 3.8 total cpu time spent up to now is 27.7 secs total energy = -733.98144841 Ry Harris-Foulkes estimate = -733.99998721 Ry estimated scf accuracy < 0.04907040 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-05, avg # of iterations = 2.6 total cpu time spent up to now is 32.4 secs total energy = -733.98466824 Ry Harris-Foulkes estimate = -733.99806060 Ry estimated scf accuracy < 0.05345465 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-05, avg # of iterations = 1.0 total cpu time spent up to now is 36.5 secs total energy = -733.99058781 Ry Harris-Foulkes estimate = -733.99081759 Ry estimated scf accuracy < 0.00069341 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-07, avg # of iterations = 5.8 total cpu time spent up to now is 46.1 secs total energy = -733.99167126 Ry Harris-Foulkes estimate = -733.99197057 Ry estimated scf accuracy < 0.00087910 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-07, avg # of iterations = 1.1 total cpu time spent up to now is 50.2 secs total energy = -733.99172861 Ry Harris-Foulkes estimate = -733.99175257 Ry estimated scf accuracy < 0.00009958 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 3.8 total cpu time spent up to now is 56.7 secs total energy = -733.99178204 Ry Harris-Foulkes estimate = -733.99178204 Ry estimated scf accuracy < 0.00000562 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-09, avg # of iterations = 1.9 total cpu time spent up to now is 61.2 secs total energy = -733.99178095 Ry Harris-Foulkes estimate = -733.99178241 Ry estimated scf accuracy < 0.00000519 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-09, avg # of iterations = 2.0 total cpu time spent up to now is 65.8 secs total energy = -733.99178115 Ry Harris-Foulkes estimate = -733.99178139 Ry estimated scf accuracy < 0.00000075 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-10, avg # of iterations = 4.0 total cpu time spent up to now is 71.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6031 PWs) bands (ev): -9.4341 -9.4341 -9.1186 -9.1186 -9.1068 -9.1068 -8.3287 -8.3287 -8.3133 -8.3133 -8.2527 -8.2527 -8.2512 -8.2512 -8.2491 -8.2491 -8.1100 -8.1100 -8.1089 -8.1089 -8.0911 -8.0911 -7.3889 -7.3889 -7.2315 -7.2315 -7.2270 -7.2270 -5.8211 -5.8211 -5.6873 -5.6873 -5.6868 -5.6868 -5.6745 -5.6745 -5.6742 -5.6742 -5.6620 -5.6620 -5.5861 -5.5861 -5.5861 -5.5861 -5.5852 -5.5852 -5.4357 -5.4357 -4.4957 -4.4957 -4.4922 -4.4922 1.0908 1.0908 1.1342 1.1342 1.1382 1.1382 4.1547 4.1547 4.2354 4.2354 4.4818 4.4818 4.4845 4.4845 5.3271 5.3271 5.3363 5.3363 5.5031 5.5031 7.1008 7.1008 7.1079 7.1079 7.1817 7.1817 7.8921 7.8921 8.0587 8.0587 8.1019 8.1019 8.5427 8.5427 8.5933 8.5933 8.5977 8.5977 8.6266 8.6266 9.8077 9.8077 9.8323 9.8323 9.8758 9.8758 13.3645 13.3645 13.8127 13.8127 13.8497 13.8497 15.3345 15.3345 15.3754 15.3755 16.1956 16.1956 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1986 ( 5963 PWs) bands (ev): -9.3517 -9.3517 -9.0840 -9.0840 -9.0459 -9.0459 -8.5254 -8.5254 -8.5102 -8.5102 -8.3397 -8.3397 -8.2306 -8.2306 -8.1929 -8.1929 -8.1180 -8.1180 -8.0959 -8.0959 -7.8990 -7.8990 -7.4328 -7.4328 -7.2288 -7.2288 -7.2180 -7.2180 -5.7782 -5.7782 -5.6763 -5.6763 -5.6694 -5.6694 -5.6684 -5.6684 -5.6557 -5.6557 -5.6537 -5.6537 -5.5859 -5.5859 -5.5696 -5.5696 -5.5093 -5.5093 -5.4113 -5.4113 -4.6162 -4.6162 -4.5924 -4.5924 1.1525 1.1525 1.1560 1.1560 1.3075 1.3075 3.5723 3.5723 4.3232 4.3232 4.4870 4.4870 4.7655 4.7655 5.3362 5.3362 5.4719 5.4719 5.9203 5.9203 6.8163 6.8163 6.8997 6.8997 6.9497 6.9497 7.9417 7.9417 8.0077 8.0077 8.1205 8.1205 8.1731 8.1731 8.5645 8.5645 8.5934 8.5934 9.1100 9.1100 9.6975 9.6975 9.9294 9.9294 9.9473 9.9473 13.0593 13.0593 13.6796 13.6796 13.7947 13.7947 15.0788 15.0788 15.1020 15.1020 15.8072 15.8072 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8688 0.8688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3972 ( 5974 PWs) bands (ev): -9.1334 -9.1334 -8.9959 -8.9959 -8.8744 -8.8744 -8.7827 -8.7827 -8.7502 -8.7502 -8.5905 -8.5905 -8.2121 -8.2121 -8.1923 -8.1923 -8.1090 -8.1090 -8.0998 -8.0998 -7.6614 -7.6614 -7.5132 -7.5132 -7.2289 -7.2289 -7.2193 -7.2193 -5.7245 -5.7245 -5.6854 -5.6854 -5.6628 -5.6628 -5.6609 -5.6609 -5.6460 -5.6460 -5.6384 -5.6384 -5.5785 -5.5785 -5.5609 -5.5609 -5.2519 -5.2519 -5.2383 -5.2383 -4.8983 -4.8983 -4.8463 -4.8463 1.1842 1.1842 1.1855 1.1855 1.8909 1.8909 2.6952 2.6952 4.3876 4.3876 4.4337 4.4337 5.4776 5.4776 5.6285 5.6285 5.6458 5.6458 6.3350 6.3350 6.4634 6.4634 6.4677 6.4677 6.6979 6.6979 6.8650 6.8650 8.2079 8.2079 8.2698 8.2698 8.2894 8.2894 8.5072 8.5072 8.5287 8.5287 8.9782 8.9782 10.1103 10.1103 10.1201 10.1201 10.3858 10.3858 11.7906 11.7906 13.5885 13.5885 13.7119 13.7119 14.8558 14.8558 15.0588 15.0588 15.9861 15.9861 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 5981 PWs) bands (ev): -9.3503 -9.3503 -9.0773 -9.0773 -9.0534 -9.0534 -8.5309 -8.5309 -8.5023 -8.5023 -8.3381 -8.3381 -8.2320 -8.2320 -8.1906 -8.1906 -8.1182 -8.1182 -8.0961 -8.0961 -7.9020 -7.9020 -7.4327 -7.4327 -7.2328 -7.2328 -7.2177 -7.2177 -5.7788 -5.7788 -5.6784 -5.6784 -5.6703 -5.6703 -5.6682 -5.6682 -5.6555 -5.6555 -5.6520 -5.6520 -5.5855 -5.5855 -5.5691 -5.5691 -5.5078 -5.5078 -5.4116 -5.4116 -4.6193 -4.6193 -4.5894 -4.5894 1.1144 1.1144 1.1517 1.1517 1.3515 1.3515 3.5853 3.5853 4.3223 4.3223 4.4906 4.4906 4.7728 4.7728 5.3234 5.3234 5.4542 5.4542 5.9348 5.9348 6.8145 6.8145 6.8955 6.8955 6.9455 6.9455 7.9755 7.9755 8.0574 8.0574 8.0959 8.0959 8.1552 8.1552 8.5167 8.5167 8.5813 8.5813 9.1176 9.1176 9.6565 9.6565 9.9423 9.9423 9.9862 9.9862 13.0711 13.0711 13.6428 13.6428 13.8018 13.8018 15.0371 15.0371 15.1182 15.1182 15.7902 15.7902 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9926 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1986 ( 5981 PWs) bands (ev): -9.2793 -9.2793 -9.0429 -9.0429 -9.0096 -9.0096 -8.6277 -8.6277 -8.5922 -8.5922 -8.4090 -8.4090 -8.2460 -8.2460 -8.2326 -8.2326 -8.0925 -8.0925 -7.9920 -7.9920 -7.8667 -7.8667 -7.4604 -7.4604 -7.2395 -7.2395 -7.2231 -7.2231 -5.7707 -5.7707 -5.6852 -5.6852 -5.6802 -5.6802 -5.6573 -5.6573 -5.6363 -5.6363 -5.6197 -5.6197 -5.5931 -5.5931 -5.5413 -5.5413 -5.4417 -5.4417 -5.3861 -5.3861 -4.7144 -4.7144 -4.6764 -4.6764 1.1873 1.1873 1.2053 1.2053 1.4697 1.4697 3.2253 3.2253 4.4469 4.4469 4.6936 4.6936 4.8347 4.8347 5.3717 5.3717 5.6747 5.6747 5.9061 5.9061 6.3893 6.3893 6.6864 6.6864 7.1411 7.1411 7.7788 7.7788 7.8464 7.8464 8.1114 8.1114 8.1839 8.1839 8.3795 8.3795 8.5456 8.5456 9.4855 9.4855 9.7058 9.7058 9.9624 9.9624 10.0240 10.0240 12.8439 12.8439 13.6289 13.6289 13.7909 13.7909 14.6147 14.6147 15.3501 15.3501 15.8709 15.8709 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7823 0.7823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.3972 ( 5998 PWs) bands (ev): -9.0988 -9.0988 -8.9791 -8.9791 -8.8714 -8.8714 -8.8062 -8.8062 -8.7459 -8.7459 -8.6164 -8.6164 -8.2394 -8.2394 -8.2350 -8.2350 -8.0755 -8.0755 -7.9986 -7.9986 -7.6887 -7.6887 -7.5308 -7.5308 -7.2490 -7.2490 -7.2370 -7.2370 -5.7455 -5.7455 -5.7040 -5.7040 -5.6775 -5.6775 -5.6590 -5.6590 -5.6191 -5.6191 -5.5955 -5.5955 -5.5799 -5.5799 -5.5379 -5.5379 -5.2903 -5.2903 -5.2054 -5.2054 -4.9436 -4.9436 -4.8736 -4.8736 1.2520 1.2520 1.2701 1.2701 1.9282 1.9282 2.5726 2.5726 4.5897 4.5897 4.6910 4.6910 5.4700 5.4700 5.6168 5.6168 5.7179 5.7179 5.9821 5.9821 6.0863 6.0863 6.5562 6.5562 6.7703 6.7703 6.9784 6.9784 7.7161 7.7161 7.8698 7.8698 8.3182 8.3182 8.4493 8.4493 8.7820 8.7820 9.2909 9.2909 10.0329 10.0329 10.1215 10.1215 10.6410 10.6410 11.8969 11.8969 13.4448 13.4448 13.7497 13.7497 14.6579 14.6579 15.1472 15.1472 16.1337 16.1337 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 6002 PWs) bands (ev): -9.1291 -9.1291 -8.9913 -8.9913 -8.8806 -8.8806 -8.7761 -8.7761 -8.7502 -8.7502 -8.5929 -8.5929 -8.2130 -8.2130 -8.1923 -8.1923 -8.1084 -8.1084 -8.0996 -8.0996 -7.6628 -7.6628 -7.5129 -7.5129 -7.2338 -7.2338 -7.2233 -7.2233 -5.7254 -5.7254 -5.6867 -5.6867 -5.6633 -5.6633 -5.6622 -5.6622 -5.6454 -5.6454 -5.6375 -5.6375 -5.5781 -5.5781 -5.5606 -5.5606 -5.2534 -5.2534 -5.2352 -5.2352 -4.9011 -4.9011 -4.8431 -4.8431 1.1586 1.1586 1.1733 1.1733 1.9300 1.9300 2.7233 2.7233 4.3888 4.3888 4.4365 4.4365 5.4600 5.4600 5.6094 5.6094 5.6672 5.6672 6.3254 6.3254 6.4546 6.4546 6.4835 6.4835 6.7006 6.7006 6.9026 6.9026 8.1775 8.1775 8.2385 8.2385 8.2965 8.2965 8.4703 8.4703 8.5103 8.5103 8.9717 8.9717 10.1322 10.1322 10.1503 10.1503 10.3930 10.3930 11.8072 11.8072 13.5466 13.5466 13.6847 13.6847 14.8070 14.8070 15.0170 15.0170 16.0015 16.0015 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1986 ( 6000 PWs) bands (ev): -9.0962 -9.0962 -8.9758 -8.9758 -8.8751 -8.8751 -8.8031 -8.8031 -8.7450 -8.7450 -8.6184 -8.6184 -8.2400 -8.2400 -8.2347 -8.2347 -8.0768 -8.0768 -7.9963 -7.9963 -7.6904 -7.6904 -7.5306 -7.5306 -7.2518 -7.2518 -7.2396 -7.2396 -5.7456 -5.7456 -5.7052 -5.7052 -5.6766 -5.6766 -5.6600 -5.6600 -5.6201 -5.6201 -5.5952 -5.5952 -5.5789 -5.5789 -5.5375 -5.5375 -5.2911 -5.2911 -5.2040 -5.2040 -4.9448 -4.9448 -4.8720 -4.8720 1.2435 1.2435 1.2518 1.2518 1.9546 1.9546 2.5906 2.5906 4.5911 4.5911 4.6883 4.6883 5.4619 5.4619 5.6348 5.6348 5.7091 5.7091 5.9776 5.9776 6.0844 6.0844 6.5633 6.5633 6.7958 6.7958 6.9843 6.9843 7.6927 7.6927 7.8257 7.8257 8.3179 8.3179 8.4496 8.4496 8.7719 8.7719 9.2766 9.2766 10.0577 10.0577 10.1341 10.1341 10.6473 10.6473 11.9112 11.9112 13.4246 13.4246 13.7240 13.7240 14.6297 14.6297 15.1085 15.1085 16.1442 16.1442 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.3972 ( 6007 PWs) bands (ev): -9.0260 -9.0260 -8.9692 -8.9692 -8.8417 -8.8417 -8.8338 -8.8338 -8.7432 -8.7432 -8.6918 -8.6918 -8.2641 -8.2641 -8.2626 -8.2626 -7.9963 -7.9963 -7.9048 -7.9048 -7.7131 -7.7131 -7.5966 -7.5966 -7.2770 -7.2770 -7.2659 -7.2659 -5.7514 -5.7514 -5.7255 -5.7255 -5.6869 -5.6869 -5.6705 -5.6705 -5.5976 -5.5976 -5.5838 -5.5838 -5.5375 -5.5375 -5.4791 -5.4791 -5.3280 -5.3280 -5.2157 -5.2157 -4.9889 -4.9889 -4.9273 -4.9273 1.3695 1.3695 1.3890 1.3890 2.0757 2.0757 2.3217 2.3217 5.0552 5.0552 5.2866 5.2866 5.4245 5.4245 5.5794 5.5794 5.6462 5.6462 5.8140 5.8140 6.0751 6.0751 6.1958 6.1958 6.4783 6.4783 6.5492 6.5492 7.4705 7.4705 7.4767 7.4767 8.3189 8.3189 8.3841 8.3841 9.2006 9.2006 9.4837 9.4837 9.9497 9.9497 10.0710 10.0710 11.3159 11.3159 11.9596 11.9596 13.0759 13.0759 13.3295 13.3295 14.8614 14.8614 15.1224 15.1224 16.4598 16.4598 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 5984 PWs) bands (ev): -9.2778 -9.2778 -9.0350 -9.0350 -9.0185 -9.0185 -8.6277 -8.6277 -8.5895 -8.5895 -8.4084 -8.4084 -8.2462 -8.2462 -8.2326 -8.2326 -8.0935 -8.0935 -7.9907 -7.9907 -7.8685 -7.8685 -7.4604 -7.4604 -7.2415 -7.2415 -7.2240 -7.2240 -5.7710 -5.7710 -5.6863 -5.6863 -5.6800 -5.6800 -5.6572 -5.6572 -5.6381 -5.6381 -5.6172 -5.6172 -5.5928 -5.5928 -5.5422 -5.5422 -5.4402 -5.4402 -5.3865 -5.3865 -4.7163 -4.7163 -4.6746 -4.6746 1.1547 1.1547 1.2237 1.2237 1.4850 1.4850 3.2320 3.2320 4.4449 4.4449 4.7019 4.7019 4.8389 4.8389 5.3551 5.3551 5.6808 5.6808 5.9092 5.9092 6.3798 6.3798 6.6912 6.6912 7.1397 7.1397 7.8093 7.8093 7.8729 7.8729 8.1109 8.1109 8.1419 8.1419 8.3997 8.3997 8.4862 8.4862 9.4904 9.4904 9.6980 9.6980 9.9434 9.9434 10.0592 10.0592 12.8378 12.8378 13.6184 13.6184 13.7990 13.7990 14.5988 14.5988 15.3631 15.3631 15.8525 15.8525 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8644 0.8644 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1986 ( 5988 PWs) bands (ev): -9.2241 -9.2241 -9.0157 -9.0157 -9.0069 -9.0069 -8.6600 -8.6600 -8.6316 -8.6316 -8.4613 -8.4613 -8.2380 -8.2380 -8.2320 -8.2320 -8.1041 -8.1041 -7.9294 -7.9294 -7.8585 -7.8585 -7.4796 -7.4796 -7.2557 -7.2557 -7.2386 -7.2386 -5.7698 -5.7698 -5.6926 -5.6926 -5.6780 -5.6780 -5.6697 -5.6697 -5.6382 -5.6382 -5.6081 -5.6081 -5.5843 -5.5843 -5.5115 -5.5115 -5.4044 -5.4044 -5.3478 -5.3478 -4.7700 -4.7700 -4.7575 -4.7575 1.0686 1.0686 1.5076 1.5076 1.5288 1.5288 3.0011 3.0011 4.6188 4.6188 4.8339 4.8339 4.8978 4.8978 5.5237 5.5237 5.6255 5.6255 5.7403 5.7403 6.1531 6.1531 6.9129 6.9129 6.9331 6.9331 7.7694 7.7694 7.8059 7.8059 7.8671 7.8671 7.9310 7.9310 8.2936 8.2936 8.6454 8.6454 9.7550 9.7550 9.8358 9.8358 9.8519 9.8519 10.1699 10.1699 12.6689 12.6689 13.3942 13.3942 13.8147 13.8147 14.5726 14.5726 15.5936 15.5936 15.8156 15.8156 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0879 0.0879 0.0003 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.3972 ( 6008 PWs) bands (ev): -9.1032 -9.1032 -9.0138 -9.0138 -8.9676 -8.9676 -8.7062 -8.7062 -8.6790 -8.6790 -8.5819 -8.5819 -8.2590 -8.2590 -8.2122 -8.2122 -8.0908 -8.0908 -7.9593 -7.9593 -7.7180 -7.7180 -7.5352 -7.5352 -7.2777 -7.2777 -7.2635 -7.2635 -5.7538 -5.7538 -5.7149 -5.7149 -5.6836 -5.6836 -5.6719 -5.6719 -5.6188 -5.6188 -5.6010 -5.6010 -5.5662 -5.5662 -5.5231 -5.5231 -5.3468 -5.3468 -5.1675 -5.1675 -4.9412 -4.9412 -4.8908 -4.8908 1.0523 1.0523 1.5981 1.5981 2.0017 2.0017 2.5369 2.5369 4.7752 4.7752 4.8485 4.8485 5.2217 5.2217 5.5917 5.5917 5.7223 5.7223 5.7408 5.7408 6.3530 6.3530 6.5510 6.5510 6.7786 6.7786 6.8554 6.8554 7.6200 7.6200 7.6880 7.6880 8.0321 8.0321 8.2018 8.2018 9.0494 9.0494 9.4947 9.4947 9.9856 9.9856 10.1728 10.1728 10.8206 10.8206 11.9407 11.9407 13.1045 13.1045 13.6512 13.6512 14.6837 14.6837 15.5451 15.5451 16.1936 16.1936 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 6000 PWs) bands (ev): -9.0942 -9.0942 -8.9747 -8.9747 -8.8768 -8.8768 -8.8026 -8.8026 -8.7442 -8.7442 -8.6189 -8.6189 -8.2397 -8.2397 -8.2350 -8.2350 -8.0774 -8.0774 -7.9972 -7.9972 -7.6901 -7.6901 -7.5303 -7.5303 -7.2528 -7.2528 -7.2406 -7.2406 -5.7457 -5.7457 -5.7052 -5.7052 -5.6776 -5.6776 -5.6593 -5.6593 -5.6200 -5.6200 -5.5929 -5.5929 -5.5800 -5.5800 -5.5387 -5.5387 -5.2911 -5.2911 -5.2043 -5.2043 -4.9449 -4.9449 -4.8715 -4.8715 1.2314 1.2314 1.2652 1.2652 1.9535 1.9535 2.5901 2.5901 4.5927 4.5927 4.6972 4.6972 5.4577 5.4577 5.6363 5.6363 5.7114 5.7114 5.9747 5.9747 6.0791 6.0791 6.5673 6.5673 6.8049 6.8049 6.9815 6.9815 7.7271 7.7271 7.8679 7.8679 8.2530 8.2530 8.3867 8.3867 8.7880 8.7880 9.2842 9.2842 10.0463 10.0463 10.1455 10.1455 10.6462 10.6462 11.9035 11.9035 13.4319 13.4319 13.7290 13.7290 14.6268 14.6268 15.1078 15.1078 16.1483 16.1483 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1986 ( 5993 PWs) bands (ev): -9.1009 -9.1009 -9.0114 -9.0114 -8.9680 -8.9680 -8.7062 -8.7062 -8.6783 -8.6783 -8.5828 -8.5828 -8.2590 -8.2590 -8.2123 -8.2123 -8.0919 -8.0919 -7.9580 -7.9580 -7.7194 -7.7194 -7.5349 -7.5349 -7.2800 -7.2800 -7.2659 -7.2659 -5.7538 -5.7538 -5.7157 -5.7157 -5.6839 -5.6839 -5.6721 -5.6721 -5.6188 -5.6188 -5.5998 -5.5998 -5.5659 -5.5659 -5.5231 -5.5231 -5.3487 -5.3487 -5.1660 -5.1660 -4.9421 -4.9421 -4.8894 -4.8894 1.0468 1.0468 1.5836 1.5836 2.0202 2.0202 2.5493 2.5493 4.7760 4.7760 4.8507 4.8507 5.2153 5.2153 5.6099 5.6099 5.7062 5.7062 5.7495 5.7495 6.3588 6.3588 6.5503 6.5503 6.8025 6.8025 6.8573 6.8573 7.6120 7.6120 7.6739 7.6739 8.0038 8.0038 8.1783 8.1783 9.0451 9.0451 9.4852 9.4852 9.9946 9.9946 10.1896 10.1896 10.8248 10.8248 11.9462 11.9462 13.1043 13.1043 13.6346 13.6346 14.6578 14.6578 15.5060 15.5060 16.2068 16.2068 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.3972 ( 5984 PWs) bands (ev): -9.1125 -9.1125 -9.0558 -9.0558 -9.0309 -9.0309 -8.6247 -8.6247 -8.5796 -8.5796 -8.5322 -8.5322 -8.2676 -8.2676 -8.2460 -8.2460 -8.0257 -8.0257 -7.9167 -7.9167 -7.7765 -7.7765 -7.5621 -7.5621 -7.3220 -7.3220 -7.3089 -7.3089 -5.7606 -5.7606 -5.7307 -5.7307 -5.7050 -5.7050 -5.6822 -5.6822 -5.6135 -5.6135 -5.5849 -5.5849 -5.5540 -5.5540 -5.5135 -5.5135 -5.4427 -5.4427 -5.0987 -5.0987 -4.9669 -4.9669 -4.9016 -4.9016 0.9509 0.9509 1.9116 1.9116 2.1970 2.1970 2.4236 2.4236 4.6775 4.6775 5.1951 5.1951 5.4111 5.4111 5.6082 5.6082 5.7397 5.7397 5.9487 5.9487 6.0706 6.0706 6.3897 6.3897 6.4707 6.4707 6.6048 6.6048 7.2982 7.2982 7.5090 7.5090 7.9579 7.9579 8.0224 8.0224 9.4017 9.4017 9.6523 9.6523 9.8738 9.8738 10.2611 10.2611 11.3704 11.3704 11.9469 11.9469 12.6324 12.6324 13.1562 13.1562 14.9562 14.9562 15.8687 15.8687 16.4291 16.4291 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9946 0.9946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 6008 PWs) bands (ev): -9.0209 -9.0209 -8.9643 -8.9643 -8.8440 -8.8440 -8.8344 -8.8344 -8.7423 -8.7423 -8.6942 -8.6942 -8.2642 -8.2642 -8.2627 -8.2627 -7.9985 -7.9985 -7.9061 -7.9061 -7.7130 -7.7130 -7.5957 -7.5957 -7.2795 -7.2795 -7.2683 -7.2683 -5.7516 -5.7516 -5.7262 -5.7262 -5.6865 -5.6865 -5.6698 -5.6698 -5.5959 -5.5959 -5.5820 -5.5820 -5.5400 -5.5400 -5.4820 -5.4820 -5.3275 -5.3275 -5.2161 -5.2161 -4.9883 -4.9883 -4.9267 -4.9267 1.3651 1.3651 1.3955 1.3955 2.0744 2.0744 2.3209 2.3209 5.0672 5.0672 5.2954 5.2954 5.4182 5.4182 5.5718 5.5718 5.6599 5.6599 5.8090 5.8090 6.0843 6.0843 6.2039 6.2039 6.5050 6.5050 6.5641 6.5641 7.4751 7.4751 7.4802 7.4802 8.2500 8.2500 8.3177 8.3177 9.2064 9.2064 9.4893 9.4893 9.9454 9.9454 10.0761 10.0761 11.3111 11.3111 11.9380 11.9380 13.1087 13.1087 13.3441 13.3441 14.8371 14.8371 15.0983 15.0983 16.4764 16.4764 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1986 ( 5983 PWs) bands (ev): -9.1109 -9.1109 -9.0544 -9.0544 -9.0301 -9.0301 -8.6267 -8.6267 -8.5780 -8.5780 -8.5316 -8.5316 -8.2673 -8.2673 -8.2462 -8.2462 -8.0273 -8.0273 -7.9177 -7.9177 -7.7763 -7.7763 -7.5617 -7.5617 -7.3236 -7.3236 -7.3104 -7.3104 -5.7608 -5.7608 -5.7309 -5.7309 -5.7049 -5.7049 -5.6821 -5.6821 -5.6120 -5.6120 -5.5851 -5.5851 -5.5539 -5.5539 -5.5146 -5.5146 -5.4440 -5.4440 -5.0981 -5.0981 -4.9668 -4.9668 -4.9014 -4.9014 0.9513 0.9513 1.9124 1.9124 2.1956 2.1956 2.4235 2.4235 4.6706 4.6706 5.2027 5.2027 5.4143 5.4143 5.6246 5.6246 5.7427 5.7427 5.9530 5.9530 6.0790 6.0790 6.3911 6.3911 6.4847 6.4847 6.6055 6.6055 7.3023 7.3023 7.5169 7.5169 7.9117 7.9117 7.9790 7.9790 9.4017 9.4017 9.6569 9.6569 9.8662 9.8662 10.2647 10.2647 11.3663 11.3663 11.9258 11.9258 12.6581 12.6581 13.1719 13.1719 14.9394 14.9394 15.8386 15.8386 16.4491 16.4491 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9924 0.9924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.3972 ( 5981 PWs) bands (ev): -9.1929 -9.1929 -9.1381 -9.1381 -9.1365 -9.1365 -8.4048 -8.4048 -8.3905 -8.3905 -8.3490 -8.3490 -8.2326 -8.2326 -8.2125 -8.2125 -8.0868 -8.0868 -7.9559 -7.9559 -7.8909 -7.8909 -7.5374 -7.5374 -7.4035 -7.4035 -7.3918 -7.3918 -5.7699 -5.7699 -5.7601 -5.7601 -5.7447 -5.7447 -5.7027 -5.7027 -5.6268 -5.6268 -5.6008 -5.6008 -5.5801 -5.5801 -5.5343 -5.5343 -5.5293 -5.5293 -4.9880 -4.9880 -4.9486 -4.9486 -4.8646 -4.8646 0.7097 0.7097 2.4006 2.4006 2.4032 2.4032 2.5597 2.5597 4.1236 4.1236 5.4070 5.4070 5.5979 5.5979 5.7030 5.7030 5.8245 5.8245 5.8886 5.8886 5.9050 5.9050 6.2570 6.2570 6.3139 6.3139 7.0439 7.0439 7.0545 7.0545 7.4775 7.4775 7.5050 7.5050 7.6024 7.6024 9.6446 9.6446 9.7961 9.7961 9.8348 9.8348 10.4626 10.4626 11.5762 11.5762 11.8905 11.8905 12.1837 12.1837 12.7889 12.7889 15.2601 15.2601 16.5497 16.5497 16.6549 16.6549 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0047 0.0047 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.7232 ev ! total energy = -733.99178132 Ry Harris-Foulkes estimate = -733.99178133 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -194.13336275 Ry hartree contribution = 164.80149232 Ry xc contribution = -173.79485999 Ry ewald contribution = -530.86488317 Ry smearing contrib. (-TS) = -0.00016774 Ry convergence has been achieved in 12 iterations Writing output data file Pb2O3.save init_run : 1.80s CPU 1.91s WALL ( 1 calls) electrons : 67.56s CPU 72.75s WALL ( 1 calls) Called by init_run: wfcinit : 1.52s CPU 1.58s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 57.78s CPU 58.48s WALL ( 12 calls) sum_band : 8.70s CPU 8.85s WALL ( 12 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.06s CPU 0.06s WALL ( 13 calls) newd : 0.99s CPU 1.00s WALL ( 13 calls) mix_rho : 0.04s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.16s WALL ( 450 calls) cegterg : 55.85s CPU 56.48s WALL ( 216 calls) Called by sum_band: sum_band:bec : 1.19s CPU 1.19s WALL ( 216 calls) addusdens : 0.60s CPU 0.60s WALL ( 12 calls) Called by *egterg: h_psi : 32.39s CPU 32.82s WALL ( 872 calls) s_psi : 2.61s CPU 2.64s WALL ( 872 calls) g_psi : 0.08s CPU 0.07s WALL ( 638 calls) cdiaghg : 15.16s CPU 15.31s WALL ( 854 calls) cegterg:over : 2.29s CPU 2.33s WALL ( 638 calls) cegterg:upda : 1.85s CPU 1.88s WALL ( 638 calls) cegterg:last : 0.75s CPU 0.76s WALL ( 216 calls) cdiaghg:chol : 0.92s CPU 0.93s WALL ( 854 calls) cdiaghg:inve : 0.70s CPU 0.69s WALL ( 854 calls) cdiaghg:para : 1.13s CPU 1.23s WALL ( 1708 calls) Called by h_psi: h_psi:vloc : 26.43s CPU 26.89s WALL ( 872 calls) h_psi:vnl : 5.77s CPU 5.76s WALL ( 872 calls) add_vuspsi : 2.94s CPU 2.96s WALL ( 872 calls) General routines calbec : 3.95s CPU 3.91s WALL ( 1088 calls) fft : 0.09s CPU 0.13s WALL ( 387 calls) ffts : 0.04s CPU 0.02s WALL ( 100 calls) fftw : 29.64s CPU 30.22s WALL ( 285732 calls) interpolate : 0.05s CPU 0.06s WALL ( 100 calls) Parallel routines fft_scatter : 10.27s CPU 10.41s WALL ( 286219 calls) PWSCF : 1m12.66s CPU 1m19.66s WALL This run was terminated on: 20:58:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=