Program PWSCF v.5.1.1 starts on 4Nov2015 at 23:57:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 26 7 1808 788 121 Max 47 27 8 1815 807 124 Sum 2233 1285 367 86903 38289 5873 bravais-lattice index = 14 lattice parameter (alat) = 10.0118 a.u. unit-cell volume = 881.7176 (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 = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.011768 celldm(2)= 1.000000 celldm(3)= 1.014534 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 1.014534 ) 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 0.985674 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pb read from file: /home/autes/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: /home/autes/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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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: E 1 3C2' 2 -6 -5 2C3 3 4 3C2' 5 6 -2 i 7 3s_v 8 -12 -11 2S6 9 10 3s_v 11 12 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 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 0.1971349), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3942698), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.1971349), wk = 0.0666667 k( 6) = ( 0.0000000 0.1924501 0.3942698), wk = 0.0666667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.1971349), wk = 0.0666667 k( 9) = ( 0.0000000 0.3849002 0.3942698), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.1971349), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.3942698), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.1971349), wk = 0.0333333 k( 15) = ( 0.1666667 0.2886751 0.3942698), wk = 0.0333333 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.1971349), wk = 0.0666667 k( 18) = ( 0.1666667 0.4811252 0.3942698), wk = 0.0666667 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.1971349), wk = 0.0111111 k( 21) = ( 0.3333333 0.5773503 0.3942698), wk = 0.0111111 k( 22) = ( -0.1666667 -0.2886751 0.1971349), wk = 0.0333333 k( 23) = ( -0.1666667 -0.2886751 0.3942698), wk = 0.0333333 k( 24) = ( -0.1666667 -0.4811252 0.1971349), wk = 0.0666667 k( 25) = ( -0.1666667 -0.4811252 0.3942698), wk = 0.0666667 k( 26) = ( -0.3333333 -0.5773503 0.1971349), wk = 0.0111111 k( 27) = ( -0.3333333 -0.5773503 0.3942698), 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: 86903 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 38289 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 218, 72) NL pseudopotentials 0.31 Mb ( 109, 186) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1813) G-vector shells 0.01 Mb ( 833) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.96 Mb ( 218, 288) Each subspace H/S matrix 1.27 Mb ( 288, 288) 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 49.9 secs per-process dynamical memory: 51.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 63.8 secs total energy = -368.61027533 Ry Harris-Foulkes estimate = -369.86285337 Ry estimated scf accuracy < 2.93450913 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.89E-03, avg # of iterations = 3.0 total cpu time spent up to now is 77.2 secs total energy = -369.26993411 Ry Harris-Foulkes estimate = -369.29321875 Ry estimated scf accuracy < 0.11221165 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 4.6 total cpu time spent up to now is 95.7 secs total energy = -369.29259947 Ry Harris-Foulkes estimate = -369.30152908 Ry estimated scf accuracy < 0.03999109 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.67E-05, avg # of iterations = 1.8 total cpu time spent up to now is 106.1 secs total energy = -369.29461443 Ry Harris-Foulkes estimate = -369.29464843 Ry estimated scf accuracy < 0.00380917 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.35E-06, avg # of iterations = 6.0 total cpu time spent up to now is 128.8 secs total energy = -369.29553580 Ry Harris-Foulkes estimate = -369.29669460 Ry estimated scf accuracy < 0.00327658 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.46E-06, avg # of iterations = 1.0 negative rho (up, down): 1.133E-05 0.000E+00 total cpu time spent up to now is 137.8 secs total energy = -369.29538185 Ry Harris-Foulkes estimate = -369.29569902 Ry estimated scf accuracy < 0.00102244 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-06, avg # of iterations = 4.2 total cpu time spent up to now is 155.5 secs total energy = -369.29591803 Ry Harris-Foulkes estimate = -369.29595748 Ry estimated scf accuracy < 0.00021924 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.65E-07, avg # of iterations = 2.0 total cpu time spent up to now is 164.5 secs total energy = -369.29550752 Ry Harris-Foulkes estimate = -369.29593116 Ry estimated scf accuracy < 0.00029310 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.65E-07, avg # of iterations = 3.0 total cpu time spent up to now is 177.4 secs total energy = -369.29555000 Ry Harris-Foulkes estimate = -369.29573741 Ry estimated scf accuracy < 0.00037302 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.65E-07, avg # of iterations = 3.5 total cpu time spent up to now is 194.9 secs total energy = -369.29561498 Ry Harris-Foulkes estimate = -369.29561780 Ry estimated scf accuracy < 0.00001462 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 3.4 total cpu time spent up to now is 208.8 secs total energy = -369.29562452 Ry Harris-Foulkes estimate = -369.29562266 Ry estimated scf accuracy < 0.00000390 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.51E-09, avg # of iterations = 3.2 total cpu time spent up to now is 221.8 secs total energy = -369.29562661 Ry Harris-Foulkes estimate = -369.29562516 Ry estimated scf accuracy < 0.00000039 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.44E-10, avg # of iterations = 3.7 total cpu time spent up to now is 237.9 secs total energy = -369.29562759 Ry Harris-Foulkes estimate = -369.29562680 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-11, avg # of iterations = 4.0 total cpu time spent up to now is 253.2 secs total energy = -369.29562798 Ry Harris-Foulkes estimate = -369.29562760 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-11, avg # of iterations = 3.3 total cpu time spent up to now is 268.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4763 PWs) bands (ev): -13.6010 -13.6010 -11.5538 -11.5538 -11.5138 -11.5138 -11.4472 -11.4472 -10.5071 -10.5071 -10.4927 -10.4927 -10.0857 -10.0857 -10.0794 -10.0794 -7.5749 -7.5749 -7.5548 -7.5548 -7.5444 -7.5444 -3.5506 -3.5506 -1.8515 -1.8515 0.5589 0.5589 1.2415 1.2415 1.3714 1.3714 1.6056 1.6056 1.7498 1.7498 2.3476 2.3476 3.4543 3.4543 3.8898 3.8898 4.0259 4.0259 4.0867 4.0867 4.1061 4.1061 4.2869 4.2869 4.8647 4.8647 4.8773 4.8773 4.9068 4.9068 4.9932 4.9932 5.0106 5.0106 9.6641 9.6641 10.6721 10.6721 10.9882 10.9882 12.0403 12.0403 13.1550 13.1550 14.6557 14.6557 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 ( 4768 PWs) bands (ev): -13.5795 -13.5795 -11.5259 -11.5259 -11.4903 -11.4903 -11.4834 -11.4834 -10.5947 -10.5947 -10.5821 -10.5821 -10.0340 -10.0340 -10.0241 -10.0241 -7.5751 -7.5751 -7.5375 -7.5375 -7.5290 -7.5290 -3.5371 -3.5371 -1.5781 -1.5781 0.5100 0.5100 1.0222 1.0222 1.1691 1.1691 1.5456 1.5456 1.6474 1.6474 1.7810 1.7810 3.6688 3.6688 4.0953 4.0953 4.1411 4.1411 4.1691 4.1691 4.2383 4.2383 4.4804 4.4804 4.8101 4.8101 4.8265 4.8265 5.0697 5.0697 5.0829 5.0829 5.2389 5.2389 9.1862 9.1862 10.9096 10.9096 11.1056 11.1056 12.0342 12.0342 12.8415 12.8415 14.0543 14.0543 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 0.3943 ( 4780 PWs) bands (ev): -13.5431 -13.5431 -11.5613 -11.5613 -11.4735 -11.4735 -11.4254 -11.4254 -10.7192 -10.7192 -10.7113 -10.7113 -9.9746 -9.9746 -9.9591 -9.9591 -7.5753 -7.5753 -7.5095 -7.5095 -7.5037 -7.5037 -3.5149 -3.5149 -0.8257 -0.8257 0.3144 0.3144 0.4282 0.4282 0.7856 0.7856 0.9391 0.9391 1.6167 1.6167 1.7514 1.7514 3.8951 3.8951 4.2553 4.2553 4.2579 4.2579 4.3496 4.3496 4.5301 4.5301 4.5749 4.5749 4.7920 4.7920 4.8016 4.8016 5.0925 5.0925 5.1129 5.1129 5.9751 5.9751 8.5917 8.5917 10.7679 10.7679 11.2991 11.2991 12.4133 12.4133 12.5349 12.5349 13.2698 13.2698 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 ( 4791 PWs) bands (ev): -13.5006 -13.5006 -11.7013 -11.7013 -11.5825 -11.5825 -11.3591 -11.3591 -10.5737 -10.5737 -10.5400 -10.5400 -10.0666 -10.0666 -10.0481 -10.0481 -7.5751 -7.5751 -7.5489 -7.5489 -7.5378 -7.5378 -3.3124 -3.3124 -1.7774 -1.7774 0.4986 0.4986 1.1348 1.1348 1.3242 1.3242 1.5317 1.5317 1.8657 1.8657 2.0340 2.0340 3.3331 3.3331 3.8867 3.8867 3.9881 3.9881 4.1128 4.1128 4.2230 4.2230 4.5851 4.5851 4.5967 4.5967 4.9312 4.9312 4.9378 4.9378 5.1174 5.1174 5.1325 5.1325 9.6544 9.6544 10.8572 10.8572 11.0072 11.0072 12.1378 12.1378 12.8360 12.8360 14.1433 14.1433 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 ( 4796 PWs) bands (ev): -13.4812 -13.4812 -11.6844 -11.6844 -11.5608 -11.5608 -11.3951 -11.3951 -10.6800 -10.6800 -10.5276 -10.5276 -10.0815 -10.0815 -9.9885 -9.9885 -7.5755 -7.5755 -7.5476 -7.5476 -7.5187 -7.5187 -3.3061 -3.3061 -1.5344 -1.5344 0.4493 0.4493 0.6939 0.6939 1.2329 1.2329 1.4640 1.4640 1.8939 1.8939 2.0435 2.0435 3.4409 3.4409 3.7356 3.7356 3.9916 3.9916 4.1869 4.1869 4.3366 4.3366 4.5267 4.5267 4.7191 4.7191 4.8514 4.8514 4.9839 4.9839 5.1656 5.1656 5.5791 5.5791 9.3446 9.3446 10.7812 10.7812 11.1801 11.1801 12.1568 12.1568 12.8141 12.8141 13.8581 13.8581 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 0.3943 ( 4777 PWs) bands (ev): -13.4485 -13.4485 -11.6456 -11.6456 -11.5434 -11.5434 -11.4455 -11.4455 -10.7365 -10.7365 -10.6358 -10.6358 -10.0182 -10.0182 -9.9689 -9.9689 -7.5755 -7.5755 -7.5265 -7.5265 -7.5071 -7.5071 -3.2960 -3.2960 -0.8919 -0.8919 -0.0650 -0.0650 0.4314 0.4314 0.9920 0.9920 1.3229 1.3229 1.7351 1.7351 1.9960 1.9960 3.6276 3.6276 3.7936 3.7936 4.2286 4.2286 4.3515 4.3515 4.4347 4.4347 4.6128 4.6128 4.6493 4.6493 4.7386 4.7386 5.0301 5.0301 5.1758 5.1758 6.0898 6.0898 8.9900 8.9900 10.5845 10.5845 11.3077 11.3077 12.3455 12.3455 12.7631 12.7631 13.4796 13.4796 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 ( 4803 PWs) bands (ev): -13.2252 -13.2252 -12.1013 -12.1013 -11.6158 -11.6158 -11.2607 -11.2607 -10.6772 -10.6772 -10.6036 -10.6036 -10.0506 -10.0506 -10.0122 -10.0122 -7.5761 -7.5761 -7.5409 -7.5409 -7.5218 -7.5218 -2.7674 -2.7674 -1.5594 -1.5594 0.4317 0.4317 0.5149 0.5149 1.0575 1.0575 1.4548 1.4548 1.8178 1.8178 2.2358 2.2358 3.1054 3.1054 3.8532 3.8532 3.9346 3.9346 4.2741 4.2741 4.3002 4.3002 4.3817 4.3817 4.5966 4.5966 4.9313 4.9313 5.0411 5.0411 5.1516 5.1516 5.8594 5.8594 9.5988 9.5988 10.8664 10.8664 11.0146 11.0146 12.2571 12.2571 12.6172 12.6172 13.8772 13.8772 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 ( 4805 PWs) bands (ev): -13.2123 -13.2123 -12.0858 -12.0858 -11.6135 -11.6135 -11.2776 -11.2776 -10.7314 -10.7314 -10.5599 -10.5599 -10.0860 -10.0860 -9.9964 -9.9964 -7.5775 -7.5775 -7.5460 -7.5460 -7.5194 -7.5194 -2.7713 -2.7713 -1.4035 -1.4035 -0.0156 -0.0156 0.6052 0.6052 1.3035 1.3035 1.4874 1.4874 1.8708 1.8708 2.2891 2.2891 3.1266 3.1266 3.5937 3.5937 3.8134 3.8134 4.2352 4.2352 4.4340 4.4340 4.4853 4.4853 4.5717 4.5717 4.8909 4.8909 5.0414 5.0414 5.1612 5.1612 5.9435 5.9435 9.6141 9.6141 10.5224 10.5224 11.2583 11.2583 12.2828 12.2828 12.8150 12.8150 13.7337 13.7337 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 0.3943 ( 4792 PWs) bands (ev): -13.1911 -13.1911 -12.0572 -12.0572 -11.6157 -11.6157 -11.3036 -11.3036 -10.7687 -10.7687 -10.5539 -10.5539 -10.0824 -10.0824 -10.0168 -10.0168 -7.5798 -7.5798 -7.5475 -7.5475 -7.5222 -7.5222 -2.7754 -2.7754 -1.0235 -1.0235 -0.5322 -0.5322 0.6163 0.6163 1.3764 1.3764 1.6148 1.6148 1.8979 1.8979 2.4848 2.4848 3.1051 3.1051 3.2549 3.2549 3.9257 3.9257 4.1954 4.1954 4.4282 4.4282 4.4696 4.4696 4.6055 4.6055 4.8724 4.8724 5.0154 5.0154 5.1679 5.1679 6.0056 6.0056 9.6948 9.6948 10.3052 10.3052 11.3109 11.3109 12.3532 12.3532 13.0280 13.0280 13.7595 13.7595 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 ( 4800 PWs) bands (ev): -12.9717 -12.9717 -12.4163 -12.4163 -11.6203 -11.6203 -11.2303 -11.2303 -10.7087 -10.7087 -10.6303 -10.6303 -10.0529 -10.0529 -10.0001 -10.0001 -7.5768 -7.5768 -7.5369 -7.5369 -7.5146 -7.5146 -2.4496 -2.4496 -1.2732 -1.2732 -0.2804 -0.2804 0.5063 0.5063 1.3869 1.3869 1.4673 1.4673 1.6903 1.6903 1.8746 1.8746 3.3971 3.3971 3.7639 3.7639 3.8387 3.8387 4.1041 4.1041 4.2405 4.2405 4.7056 4.7056 4.7290 4.7290 4.7368 4.7368 5.0854 5.0854 5.1941 5.1941 6.1997 6.1997 9.5449 9.5449 10.8321 10.8321 10.8918 10.8918 12.0464 12.0464 12.9565 12.9565 13.7094 13.7094 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 ( 4802 PWs) bands (ev): -12.9688 -12.9688 -12.3935 -12.3935 -11.6336 -11.6336 -11.2130 -11.2130 -10.7599 -10.7599 -10.5842 -10.5842 -10.0732 -10.0732 -10.0163 -10.0163 -7.5785 -7.5785 -7.5344 -7.5344 -7.5310 -7.5310 -2.4448 -2.4448 -1.2098 -1.2098 -0.5132 -0.5132 0.7207 0.7207 1.3429 1.3429 1.6189 1.6189 1.8070 1.8070 1.9719 1.9719 3.3383 3.3383 3.3801 3.3801 3.8217 3.8217 4.2208 4.2208 4.4594 4.4594 4.5174 4.5174 4.7391 4.7391 4.7570 4.7570 5.1308 5.1308 5.1452 5.1452 5.9746 5.9746 9.7672 9.7672 10.4055 10.4055 11.2312 11.2312 12.1844 12.1844 12.8856 12.8856 13.9961 13.9962 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 0.3943 ( 4798 PWs) bands (ev): -12.9640 -12.9640 -12.3542 -12.3542 -11.6548 -11.6548 -11.1831 -11.1831 -10.8348 -10.8348 -10.5116 -10.5116 -10.1121 -10.1121 -10.0469 -10.0469 -7.5858 -7.5858 -7.5532 -7.5532 -7.5301 -7.5301 -2.4268 -2.4268 -1.1080 -1.1080 -0.7858 -0.7858 0.9938 0.9938 1.3111 1.3111 1.6587 1.6587 1.8609 1.8609 2.6155 2.6155 3.0382 3.0382 3.2341 3.2341 3.8130 3.8130 4.1348 4.1348 4.1839 4.1839 4.3049 4.3049 4.8692 4.8692 4.9111 4.9111 5.0300 5.0300 5.1370 5.1370 5.8369 5.8369 9.9448 9.9448 10.2761 10.2761 11.3031 11.3031 12.3641 12.3641 13.1262 13.1262 13.7866 13.7866 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 ( 4811 PWs) bands (ev): -13.3104 -13.3104 -11.9698 -11.9698 -11.6272 -11.6272 -11.2796 -11.2796 -10.7073 -10.7073 -10.5356 -10.5356 -10.0549 -10.0549 -10.0189 -10.0189 -7.5757 -7.5757 -7.5425 -7.5425 -7.5263 -7.5263 -2.9044 -2.9044 -1.6514 -1.6514 0.5335 0.5335 0.6907 0.6907 1.0866 1.0866 1.4332 1.4332 1.7092 1.7092 2.4005 2.4005 3.0652 3.0652 3.7466 3.7466 3.9410 3.9410 4.2539 4.2539 4.3899 4.3899 4.4484 4.4484 4.5942 4.5942 4.8755 4.8755 5.0856 5.0856 5.1395 5.1395 5.6506 5.6506 9.6262 9.6262 10.8640 10.8640 11.0489 11.0489 12.2955 12.2955 12.4957 12.4957 13.8342 13.8342 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 ( 4791 PWs) bands (ev): -13.2966 -13.2966 -11.9813 -11.9813 -11.5914 -11.5914 -11.3159 -11.3159 -10.6396 -10.6396 -10.5963 -10.5963 -10.1005 -10.1005 -9.9945 -9.9945 -7.5770 -7.5770 -7.5583 -7.5583 -7.5220 -7.5220 -2.8895 -2.8895 -1.4835 -1.4835 0.1113 0.1113 0.4842 0.4842 1.2598 1.2598 1.6114 1.6114 2.1160 2.1160 2.3602 2.3602 2.9094 2.9094 3.6671 3.6671 3.9340 3.9340 4.2991 4.2991 4.3808 4.3808 4.4722 4.4722 4.5073 4.5073 4.8202 4.8202 5.0547 5.0547 5.1962 5.1962 5.7393 5.7393 9.5881 9.5881 10.7418 10.7418 11.0917 11.0917 12.1645 12.1645 12.8156 12.8156 14.0131 14.0131 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 0.3943 ( 4797 PWs) bands (ev): -13.2705 -13.2705 -11.9540 -11.9540 -11.5804 -11.5804 -11.3534 -11.3534 -10.7146 -10.7146 -10.6011 -10.6011 -10.0616 -10.0616 -10.0134 -10.0134 -7.5771 -7.5771 -7.5403 -7.5403 -7.5313 -7.5313 -2.9009 -2.9009 -1.0364 -1.0364 -0.3921 -0.3921 0.4445 0.4445 1.3978 1.3978 1.5016 1.5016 2.0650 2.0650 2.3524 2.3524 2.9461 2.9461 3.6089 3.6089 4.0677 4.0677 4.2330 4.2330 4.4365 4.4365 4.4920 4.4920 4.5531 4.5531 4.8097 4.8097 5.0133 5.0133 5.1945 5.1945 5.9203 5.9203 9.5899 9.5899 10.4555 10.4555 11.1650 11.1650 12.3232 12.3232 12.9957 12.9957 13.8816 13.8816 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 ( 4782 PWs) bands (ev): -12.9913 -12.9913 -12.3625 -12.3625 -11.6647 -11.6647 -11.2009 -11.2009 -10.8556 -10.8556 -10.4919 -10.4919 -10.0546 -10.0546 -10.0086 -10.0086 -7.5767 -7.5767 -7.5344 -7.5344 -7.5179 -7.5179 -2.3630 -2.3630 -1.4679 -1.4679 -0.1874 -0.1874 0.6456 0.6456 1.0622 1.0622 1.5812 1.5812 1.7296 1.7296 2.1354 2.1354 2.8434 2.8434 3.6281 3.6281 4.0868 4.0868 4.3742 4.3742 4.4374 4.4374 4.5216 4.5216 4.6951 4.6951 4.8682 4.8682 5.0348 5.0348 5.1610 5.1610 6.1480 6.1480 9.6276 9.6276 10.6260 10.6260 11.0310 11.0310 11.9298 11.9298 12.6732 12.6732 14.0183 14.0183 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 ( 4796 PWs) bands (ev): -12.9885 -12.9885 -12.3669 -12.3669 -11.6635 -11.6635 -11.1816 -11.1816 -10.7993 -10.7993 -10.4965 -10.4965 -10.0960 -10.0960 -10.0370 -10.0370 -7.5807 -7.5807 -7.5556 -7.5556 -7.5366 -7.5366 -2.3282 -2.3282 -1.3714 -1.3714 -0.5602 -0.5602 0.6569 0.6569 1.1084 1.1084 1.8591 1.8591 2.0879 2.0879 2.2748 2.2748 2.7911 2.7911 3.7470 3.7470 4.0210 4.0210 4.2551 4.2551 4.3575 4.3575 4.4411 4.4411 4.5534 4.5534 4.8213 4.8213 5.1319 5.1319 5.1615 5.1615 5.6396 5.6396 10.0147 10.0147 10.6009 10.6009 10.9915 10.9915 11.8671 11.8671 12.7847 12.7847 14.1456 14.1456 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 0.3943 ( 4821 PWs) bands (ev): -12.9756 -12.9756 -12.3444 -12.3444 -11.6558 -11.6558 -11.1739 -11.1739 -10.8364 -10.8364 -10.4905 -10.4905 -10.1091 -10.1091 -10.0687 -10.0687 -7.5852 -7.5852 -7.5567 -7.5567 -7.5456 -7.5456 -2.3412 -2.3412 -1.2080 -1.2080 -0.7808 -0.7808 0.6776 0.6776 1.2571 1.2571 1.9423 1.9423 2.2388 2.2388 2.6558 2.6558 2.8615 2.8615 3.1782 3.1782 3.8660 3.8660 4.1197 4.1197 4.2338 4.2338 4.4318 4.4318 4.6700 4.6700 4.9821 4.9821 5.0527 5.0527 5.1299 5.1299 5.5702 5.5702 10.0856 10.0856 10.3484 10.3484 11.1881 11.1881 12.2849 12.2849 12.9226 12.9226 13.8584 13.8584 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 ( 4809 PWs) bands (ev): -12.6834 -12.6834 -12.6654 -12.6654 -11.7151 -11.7151 -11.0668 -11.0668 -11.0540 -11.0540 -10.4074 -10.4074 -10.0625 -10.0625 -10.0158 -10.0158 -7.5771 -7.5771 -7.5245 -7.5245 -7.5234 -7.5234 -1.7915 -1.7915 -1.7910 -1.7910 -0.4964 -0.4964 0.8666 0.8666 0.9716 0.9716 1.4996 1.4996 2.0343 2.0343 2.0715 2.0715 2.3457 2.3457 3.4484 3.4484 4.4119 4.4119 4.4944 4.4944 4.5077 4.5077 4.6840 4.6840 4.7006 4.7006 4.8384 4.8384 5.0320 5.0320 5.0406 5.0406 6.2453 6.2453 9.8238 9.8238 10.2766 10.2766 11.0455 11.0455 11.7379 11.7379 12.5679 12.5679 14.3127 14.3127 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): -12.6903 -12.6903 -12.6728 -12.6728 -11.7160 -11.7160 -11.0077 -11.0077 -10.9987 -10.9987 -10.3973 -10.3973 -10.1094 -10.1094 -10.0697 -10.0697 -7.5840 -7.5840 -7.5559 -7.5559 -7.5483 -7.5483 -1.7163 -1.7163 -1.7067 -1.7067 -0.8760 -0.8760 0.8306 0.8306 0.9382 0.9382 2.0801 2.0801 2.2380 2.2380 2.2567 2.2567 2.3632 2.3632 3.9620 3.9620 4.2203 4.2203 4.2780 4.2780 4.4030 4.4030 4.5161 4.5161 4.5429 4.5429 4.6347 4.6347 5.1298 5.1298 5.1373 5.1373 5.4230 5.4230 10.5413 10.5413 10.6288 10.6288 10.6307 10.6307 11.5243 11.5243 12.6708 12.6708 14.3307 14.3307 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 0.3943 ( 4809 PWs) bands (ev): -12.6794 -12.6794 -12.6634 -12.6634 -11.6853 -11.6853 -10.9988 -10.9988 -10.9979 -10.9979 -10.4391 -10.4391 -10.1265 -10.1265 -10.0969 -10.0969 -7.5881 -7.5881 -7.5659 -7.5659 -7.5526 -7.5526 -1.7265 -1.7265 -1.7132 -1.7132 -0.8843 -0.8843 0.8460 0.8460 0.9422 0.9422 2.3325 2.3325 2.5209 2.5209 2.5697 2.5697 2.6239 2.6239 3.3465 3.3465 3.7280 3.7280 3.8489 3.8489 4.3707 4.3707 4.6119 4.6119 4.6296 4.6296 5.0141 5.0141 5.0814 5.0814 5.0892 5.0892 5.2601 5.2601 10.1230 10.1230 10.4095 10.4095 11.3419 11.3419 12.1845 12.1845 12.6789 12.6789 14.0318 14.0318 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 ( 4791 PWs) bands (ev): -13.2936 -13.2936 -11.9333 -11.9333 -11.6391 -11.6391 -11.2940 -11.2940 -10.8103 -10.8103 -10.4916 -10.4916 -10.0802 -10.0802 -9.9873 -9.9873 -7.5765 -7.5765 -7.5393 -7.5393 -7.5124 -7.5124 -2.9257 -2.9257 -1.4519 -1.4519 0.3550 0.3550 0.5522 0.5522 1.2052 1.2052 1.3770 1.3770 1.6979 1.6979 2.4186 2.4186 3.1166 3.1166 3.6343 3.6343 3.9376 3.9376 4.0578 4.0578 4.3486 4.3486 4.5128 4.5128 4.7414 4.7414 4.9235 4.9235 4.9997 4.9997 5.1545 5.1545 6.0289 6.0289 9.5021 9.5021 10.4626 10.4626 11.3334 11.3334 12.4639 12.4639 12.7146 12.7146 13.4382 13.4382 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 0.3943 ( 4797 PWs) bands (ev): -13.2686 -13.2686 -11.9228 -11.9228 -11.6107 -11.6107 -11.3427 -11.3427 -10.8165 -10.8165 -10.5312 -10.5312 -10.0696 -10.0696 -9.9951 -9.9951 -7.5776 -7.5776 -7.5423 -7.5423 -7.5111 -7.5111 -2.9240 -2.9240 -0.9687 -0.9687 -0.3863 -0.3863 0.4896 0.4896 1.2246 1.2246 1.6970 1.6970 1.7858 1.7858 2.3867 2.3867 3.0739 3.0739 3.4723 3.4723 4.0096 4.0096 4.0797 4.0797 4.5233 4.5233 4.5502 4.5502 4.6454 4.6454 4.7621 4.7621 5.0575 5.0575 5.1750 5.1750 6.1769 6.1769 9.4368 9.4368 10.2990 10.2990 11.4252 11.4252 12.4742 12.4742 12.8263 12.8263 13.6331 13.6331 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 ( 4796 PWs) bands (ev): -12.9799 -12.9799 -12.3366 -12.3366 -11.6601 -11.6601 -11.2035 -11.2035 -10.9144 -10.9144 -10.4974 -10.4974 -10.0623 -10.0623 -10.0015 -10.0015 -7.5765 -7.5765 -7.5264 -7.5264 -7.5137 -7.5137 -2.4017 -2.4017 -1.4130 -1.4130 -0.1708 -0.1708 0.7751 0.7751 1.1757 1.1757 1.4947 1.4947 1.6249 1.6249 2.1883 2.1883 2.9071 2.9071 3.2238 3.2238 4.0643 4.0643 4.3687 4.3687 4.4978 4.4978 4.6230 4.6230 4.6923 4.6923 4.8603 4.8603 5.0409 5.0409 5.1242 5.1242 6.3235 6.3235 9.5582 9.5582 10.1793 10.1793 11.3837 11.3837 12.4773 12.4773 12.6665 12.6665 13.7608 13.7608 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 0.3943 ( 4821 PWs) bands (ev): -12.9702 -12.9702 -12.3248 -12.3248 -11.6538 -11.6538 -11.1895 -11.1895 -10.9058 -10.9058 -10.4925 -10.4925 -10.0982 -10.0982 -10.0357 -10.0357 -7.5810 -7.5810 -7.5476 -7.5476 -7.5245 -7.5245 -2.3877 -2.3877 -1.2379 -1.2379 -0.6111 -0.6111 0.7665 0.7665 1.3987 1.3987 1.6959 1.6959 1.9698 1.9698 2.4867 2.4867 2.8533 2.8533 3.1357 3.1357 3.7993 3.7993 4.1145 4.1145 4.3302 4.3302 4.5654 4.5654 4.7587 4.7587 4.9075 4.9075 4.9862 4.9862 5.1718 5.1718 6.0564 6.0564 9.7351 9.7351 10.1319 10.1319 11.5144 11.5144 12.5821 12.5821 13.0805 13.0805 13.6387 13.6387 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): -12.6678 -12.6678 -12.6510 -12.6510 -11.6835 -11.6835 -11.0946 -11.0946 -11.0879 -11.0879 -10.4553 -10.4553 -10.0515 -10.0515 -10.0094 -10.0094 -7.5756 -7.5756 -7.5157 -7.5157 -7.5137 -7.5137 -1.8468 -1.8468 -1.8462 -1.8462 -0.1717 -0.1717 0.9176 0.9176 1.0053 1.0053 1.2310 1.2310 2.1440 2.1440 2.1703 2.1703 2.3627 2.3627 2.9901 2.9901 4.3854 4.3854 4.5459 4.5459 4.5675 4.5675 4.6209 4.6209 4.6303 4.6303 4.9544 4.9544 4.9595 4.9595 5.0882 5.0882 6.5182 6.5182 9.4905 9.4905 9.9870 9.9870 11.4207 11.4207 12.4457 12.4457 12.6058 12.6058 14.1035 14.1686 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 0.3943 ( 4809 PWs) bands (ev): -12.6654 -12.6654 -12.6498 -12.6498 -11.6641 -11.6641 -11.0564 -11.0564 -11.0547 -11.0547 -10.4763 -10.4763 -10.0882 -10.0882 -10.0562 -10.0562 -7.5790 -7.5790 -7.5402 -7.5402 -7.5367 -7.5367 -1.8055 -1.8055 -1.7984 -1.7984 -0.5421 -0.5421 0.8990 0.8990 0.9857 0.9857 2.0762 2.0762 2.3742 2.3742 2.4784 2.4784 2.5123 2.5123 2.7140 2.7140 3.9789 3.9789 4.0593 4.0593 4.3598 4.3598 4.7131 4.7131 4.7178 4.7178 4.9453 4.9453 4.9469 4.9469 5.1742 5.1742 6.0250 6.0250 9.6747 9.6747 10.0812 10.0812 11.6292 11.6292 12.8264 12.8264 13.0736 13.0736 13.4701 13.4701 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 7.6051 ev ! total energy = -369.29562837 Ry Harris-Foulkes estimate = -369.29562799 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -106.44412730 Ry hartree contribution = 92.44884854 Ry xc contribution = -102.03440073 Ry ewald contribution = -253.26594888 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Sb2PbO6.save init_run : 8.40s CPU 22.53s WALL ( 1 calls) electrons : 214.63s CPU 218.51s WALL ( 1 calls) Called by init_run: wfcinit : 2.95s CPU 3.99s WALL ( 1 calls) potinit : 0.39s CPU 1.54s WALL ( 1 calls) Called by electrons: c_bands : 185.80s CPU 187.62s WALL ( 15 calls) sum_band : 23.60s CPU 24.10s WALL ( 15 calls) v_of_rho : 0.31s CPU 1.13s WALL ( 16 calls) v_h : 0.02s CPU 0.02s WALL ( 16 calls) v_xc : 0.29s CPU 0.80s WALL ( 16 calls) newd : 4.99s CPU 5.12s WALL ( 16 calls) mix_rho : 0.34s CPU 1.19s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.42s WALL ( 837 calls) cegterg : 180.14s CPU 181.59s WALL ( 405 calls) Called by sum_band: sum_band:bec : 2.23s CPU 2.36s WALL ( 405 calls) addusdens : 1.75s CPU 1.77s WALL ( 15 calls) Called by *egterg: h_psi : 76.86s CPU 78.76s WALL ( 1767 calls) s_psi : 10.21s CPU 10.30s WALL ( 1767 calls) g_psi : 0.15s CPU 0.17s WALL ( 1335 calls) cdiaghg : 58.35s CPU 58.19s WALL ( 1740 calls) cegterg:over : 16.29s CPU 15.97s WALL ( 1335 calls) cegterg:upda : 3.13s CPU 3.54s WALL ( 1335 calls) cegterg:last : 1.43s CPU 1.56s WALL ( 405 calls) Called by h_psi: h_psi:vloc : 55.93s CPU 56.84s WALL ( 1767 calls) h_psi:vnl : 20.84s CPU 21.72s WALL ( 1767 calls) add_vuspsi : 7.62s CPU 8.21s WALL ( 1767 calls) General routines calbec : 18.52s CPU 18.71s WALL ( 2172 calls) fft : 0.74s CPU 1.60s WALL ( 480 calls) ffts : 0.07s CPU 0.06s WALL ( 124 calls) fftw : 65.29s CPU 65.52s WALL ( 383340 calls) interpolate : 0.27s CPU 0.27s WALL ( 124 calls) Parallel routines fft_scatter : 44.01s CPU 44.59s WALL ( 383944 calls) PWSCF : 3m53.40s CPU 4m42.26s WALL This run was terminated on: 0: 1:51 5Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=