Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:49 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 72 52 14 2306 1382 200 Max 73 53 15 2309 1400 203 Sum 5233 3745 1033 166103 100313 14461 bravais-lattice index = 14 lattice parameter (alat) = 15.8113 a.u. unit-cell volume = 2306.8681 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 263.0000 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)= 15.811337 celldm(2)= 1.000000 celldm(3)= 0.583602 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 0.583602 ) 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 1.713496 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 Pb 14.00 207.20000 Pb( 1.00) Sr 10.00 87.62000 Sr( 1.00) 8 Sym. Ops., with inversion, found (note: 8 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0 -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 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_4h (4/m) there are 16 classes and 8 irreducible representations the character table: E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_6+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_7+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_8+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_5- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_6- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_7- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_8- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 s_h -s_h S4 -S4 G_5+ 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 0.71 -0.71 G_7+ 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 -0.71 0.71 G_5- 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 G_7- 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 imaginary part E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_7+ 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_5- 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7- 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 s_h -s_h S4 -S4 G_5+ 1.00 -1.00 -0.71 0.71 G_6+ -1.00 1.00 0.71 -0.71 G_7+ 1.00 -1.00 0.71 -0.71 G_8+ -1.00 1.00 -0.71 0.71 G_5- -1.00 1.00 0.71 -0.71 G_6- 1.00 -1.00 -0.71 0.71 G_7- -1.00 1.00 -0.71 0.71 G_8- 1.00 -1.00 0.71 -0.71 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C4 4 90 deg rotation - cart. axis [0,0,1] -C4 -4 90 deg rotation - cart. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C4^3 3 90 deg rotation - cart. axis [0,0,-1] -C4^3 -3 90 deg rotation - cart. axis [0,0,-1] E i 5 inversion -i -5 inversion E S4^3 8 inv. 90 deg rotation - cart. axis [0,0,1] -S4^3 -8 inv. 90 deg rotation - cart. axis [0,0,1] E s_h 6 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -6 inv. 180 deg rotation - cart. axis [0,0,1] E S4 7 inv. 90 deg rotation - cart. axis [0,0,-1] -S4 -7 inv. 90 deg rotation - cart. axis [0,0,-1] E Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3426992), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.6853983), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.3426992), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 0.6853983), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.3333333 0.3333333 0.3426992), wk = 0.1777778 k( 9) = ( 0.3333333 0.3333333 0.6853983), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.3333333 0.3333333 0.2000000), wk = 0.1777778 k( 9) = ( 0.3333333 0.3333333 0.4000000), wk = 0.1777778 Dense grid: 166103 G-vectors FFT dimensions: ( 81, 81, 48) Smooth grid: 100313 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 358, 148) NL pseudopotentials 0.93 Mb ( 179, 340) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2309) G-vector shells 0.01 Mb ( 1154) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.23 Mb ( 358, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 1.54 Mb ( 340, 2, 148) Arrays for rho mixing 0.80 Mb ( 6561, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 123.96342, renormalised to 124.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 59.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.40E-05, avg # of iterations = 8.6 total cpu time spent up to now is 30.3 secs total energy = -1091.23746281 Ry Harris-Foulkes estimate = -1091.31230079 Ry estimated scf accuracy < 0.12668343 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 4.7 total cpu time spent up to now is 41.2 secs total energy = -1091.25439546 Ry Harris-Foulkes estimate = -1091.31261883 Ry estimated scf accuracy < 0.11275885 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-05, avg # of iterations = 2.8 total cpu time spent up to now is 49.0 secs total energy = -1091.28148107 Ry Harris-Foulkes estimate = -1091.28586159 Ry estimated scf accuracy < 0.01021808 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-06, avg # of iterations = 5.4 total cpu time spent up to now is 58.6 secs total energy = -1091.28414343 Ry Harris-Foulkes estimate = -1091.28444249 Ry estimated scf accuracy < 0.00092984 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.50E-07, avg # of iterations = 3.1 total cpu time spent up to now is 66.6 secs total energy = -1091.28432712 Ry Harris-Foulkes estimate = -1091.28432731 Ry estimated scf accuracy < 0.00000982 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-09, avg # of iterations = 4.2 total cpu time spent up to now is 78.1 secs total energy = -1091.28433336 Ry Harris-Foulkes estimate = -1091.28433632 Ry estimated scf accuracy < 0.00000623 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-09, avg # of iterations = 3.3 total cpu time spent up to now is 86.1 secs total energy = -1091.28433428 Ry Harris-Foulkes estimate = -1091.28433653 Ry estimated scf accuracy < 0.00000718 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-09, avg # of iterations = 2.0 total cpu time spent up to now is 93.0 secs total energy = -1091.28433537 Ry Harris-Foulkes estimate = -1091.28433537 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-11, avg # of iterations = 4.1 total cpu time spent up to now is 103.4 secs total energy = -1091.28433540 Ry Harris-Foulkes estimate = -1091.28433541 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-12, avg # of iterations = 2.0 total cpu time spent up to now is 111.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12521 PWs) bands (ev): -26.6378 -26.6378 -26.6305 -26.6305 -26.6298 -26.6298 -26.6298 -26.6298 -9.4738 -9.4738 -9.4737 -9.4737 -9.4657 -9.4657 -9.4209 -9.4209 -8.7493 -8.7493 -8.7376 -8.7376 -8.7195 -8.7195 -8.7117 -8.7117 -8.6966 -8.6966 -8.6951 -8.6951 -8.6793 -8.6793 -8.6762 -8.6762 -8.6646 -8.6646 -8.6530 -8.6530 -8.6236 -8.6236 -8.6102 -8.6102 -8.3434 -8.3434 -8.3341 -8.3341 -8.3081 -8.3081 -8.2924 -8.2924 -8.2792 -8.2792 -8.2337 -8.2337 -8.2246 -8.2246 -8.2180 -8.2180 -6.2773 -6.2773 -6.2454 -6.2454 -6.2330 -6.2330 -6.1926 -6.1926 -6.1686 -6.1686 -6.1497 -6.1497 -6.1414 -6.1414 -6.1310 -6.1310 -6.0892 -6.0892 -6.0878 -6.0878 -6.0537 -6.0537 -6.0462 -6.0462 -6.0395 -6.0395 -5.9943 -5.9943 -5.9912 -5.9912 -5.9838 -5.9838 -5.9786 -5.9786 -5.9631 -5.9631 -0.8515 -0.8515 0.5471 0.5471 0.9686 0.9686 1.4902 1.4902 1.5088 1.5088 2.1830 2.1830 5.9691 5.9691 6.0825 6.0825 6.5485 6.5485 8.1248 8.1248 8.2276 8.2276 8.4797 8.4797 8.8106 8.8106 9.2225 9.2225 9.4927 9.4927 9.5121 9.5121 9.7381 9.7381 9.8893 9.8893 9.9400 9.9400 10.8308 10.8308 10.9300 10.9300 11.0405 11.0405 11.2763 11.2763 11.4862 11.4862 11.7512 11.7512 11.9616 11.9616 12.3145 12.3145 12.3178 12.3180 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0333 0.0333 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 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 0.3427 ( 12536 PWs) bands (ev): -26.6374 -26.6374 -26.6302 -26.6302 -26.6296 -26.6296 -26.6296 -26.6296 -9.4735 -9.4735 -9.4725 -9.4725 -9.4693 -9.4693 -9.4292 -9.4292 -8.7519 -8.7519 -8.7383 -8.7383 -8.7222 -8.7222 -8.7166 -8.7166 -8.6917 -8.6917 -8.6896 -8.6896 -8.6811 -8.6811 -8.6643 -8.6643 -8.6607 -8.6607 -8.6518 -8.6518 -8.6442 -8.6442 -8.6160 -8.6160 -8.3420 -8.3420 -8.3186 -8.3186 -8.3088 -8.3088 -8.2896 -8.2896 -8.2670 -8.2670 -8.2549 -8.2549 -8.2478 -8.2478 -8.2186 -8.2186 -6.2770 -6.2770 -6.2455 -6.2455 -6.2342 -6.2342 -6.1915 -6.1915 -6.1647 -6.1647 -6.1521 -6.1521 -6.1376 -6.1376 -6.1321 -6.1321 -6.0871 -6.0871 -6.0867 -6.0867 -6.0516 -6.0516 -6.0459 -6.0459 -6.0414 -6.0414 -5.9922 -5.9922 -5.9889 -5.9889 -5.9849 -5.9849 -5.9801 -5.9801 -5.9603 -5.9603 -0.7015 -0.7015 0.5228 0.5228 1.0002 1.0002 1.5434 1.5434 1.5703 1.5703 2.2491 2.2491 6.0885 6.0885 6.2196 6.2196 6.7796 6.7796 6.8400 6.8400 7.9548 7.9548 8.1732 8.1732 8.4334 8.4334 8.7085 8.7085 9.0828 9.0828 9.3005 9.3005 9.8849 9.8849 9.8956 9.8956 10.1823 10.1823 10.8202 10.8202 10.9507 10.9507 11.1467 11.1467 11.1529 11.1529 11.5865 11.5865 11.6459 11.6459 12.0492 12.0492 12.4108 12.4108 12.4687 12.4687 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 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 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 0.6854 ( 12600 PWs) bands (ev): -26.6368 -26.6368 -26.6298 -26.6298 -26.6291 -26.6291 -26.6291 -26.6291 -9.4750 -9.4750 -9.4724 -9.4724 -9.4714 -9.4714 -9.4428 -9.4428 -8.7561 -8.7561 -8.7400 -8.7400 -8.7269 -8.7269 -8.7189 -8.7189 -8.7168 -8.7168 -8.6888 -8.6888 -8.6817 -8.6817 -8.6715 -8.6715 -8.6627 -8.6627 -8.6288 -8.6288 -8.6239 -8.6239 -8.6071 -8.6071 -8.3589 -8.3589 -8.3377 -8.3377 -8.2984 -8.2984 -8.2924 -8.2924 -8.2856 -8.2856 -8.2717 -8.2717 -8.2265 -8.2265 -8.2213 -8.2213 -6.2768 -6.2768 -6.2459 -6.2459 -6.2361 -6.2361 -6.1892 -6.1892 -6.1588 -6.1588 -6.1572 -6.1572 -6.1340 -6.1340 -6.1320 -6.1320 -6.0850 -6.0850 -6.0838 -6.0838 -6.0480 -6.0480 -6.0463 -6.0463 -6.0445 -6.0445 -5.9930 -5.9930 -5.9843 -5.9843 -5.9839 -5.9839 -5.9798 -5.9798 -5.9547 -5.9547 -0.4317 -0.4317 0.4821 0.4821 1.0540 1.0540 1.6294 1.6294 1.6716 1.6716 2.3663 2.3663 5.6549 5.6549 6.3472 6.3472 6.5055 6.5055 7.1808 7.1808 7.6711 7.6711 7.7215 7.7215 7.8284 7.8284 8.0924 8.0924 8.5452 8.5452 8.6210 8.6210 9.7761 9.7761 10.2015 10.2015 10.4488 10.4488 10.6374 10.6374 10.8500 10.8500 11.1249 11.1249 11.1559 11.1559 11.4768 11.4768 11.6486 11.6486 11.9138 11.9138 12.2920 12.2920 12.4960 12.4960 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 12530 PWs) bands (ev): -26.6363 -26.6363 -26.6331 -26.6331 -26.6294 -26.6294 -26.6291 -26.6291 -9.4770 -9.4770 -9.4725 -9.4725 -9.4532 -9.4532 -9.4311 -9.4311 -8.7454 -8.7454 -8.7389 -8.7389 -8.7177 -8.7177 -8.7108 -8.7108 -8.6978 -8.6978 -8.6843 -8.6843 -8.6816 -8.6816 -8.6787 -8.6787 -8.6615 -8.6615 -8.6593 -8.6593 -8.6280 -8.6280 -8.6152 -8.6152 -8.3442 -8.3442 -8.3319 -8.3319 -8.2955 -8.2955 -8.2840 -8.2840 -8.2710 -8.2710 -8.2454 -8.2454 -8.2329 -8.2329 -8.2278 -8.2278 -6.2617 -6.2617 -6.2402 -6.2402 -6.2335 -6.2335 -6.2136 -6.2136 -6.1786 -6.1786 -6.1719 -6.1719 -6.1217 -6.1217 -6.1136 -6.1136 -6.0989 -6.0989 -6.0920 -6.0920 -6.0434 -6.0434 -6.0394 -6.0394 -6.0282 -6.0282 -6.0012 -6.0012 -5.9928 -5.9928 -5.9871 -5.9871 -5.9775 -5.9775 -5.9699 -5.9699 -0.6163 -0.6163 0.0362 0.0362 0.9175 0.9175 1.2881 1.2881 2.0667 2.0667 2.1986 2.1986 5.8491 5.8491 6.6027 6.6027 7.1360 7.1360 7.6936 7.6936 8.2007 8.2007 8.2788 8.2788 8.3690 8.3690 8.7801 8.7801 9.0858 9.0858 9.2924 9.2924 9.7780 9.7780 10.0740 10.0740 10.3967 10.3967 10.6693 10.6693 10.8368 10.8368 11.1284 11.1284 11.2650 11.2650 11.2846 11.2846 11.7462 11.7463 11.9839 11.9839 12.1092 12.1092 12.3952 12.3952 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0002 0.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3427 ( 12550 PWs) bands (ev): -26.6360 -26.6360 -26.6328 -26.6328 -26.6292 -26.6292 -26.6288 -26.6288 -9.4773 -9.4773 -9.4731 -9.4731 -9.4562 -9.4562 -9.4376 -9.4376 -8.7466 -8.7466 -8.7396 -8.7396 -8.7231 -8.7231 -8.7202 -8.7202 -8.6965 -8.6965 -8.6900 -8.6900 -8.6776 -8.6776 -8.6683 -8.6683 -8.6583 -8.6583 -8.6436 -8.6436 -8.6396 -8.6396 -8.6221 -8.6221 -8.3402 -8.3402 -8.3169 -8.3169 -8.3086 -8.3086 -8.2873 -8.2873 -8.2767 -8.2767 -8.2533 -8.2533 -8.2455 -8.2455 -8.2230 -8.2230 -6.2617 -6.2617 -6.2403 -6.2403 -6.2330 -6.2330 -6.2122 -6.2122 -6.1798 -6.1798 -6.1695 -6.1695 -6.1201 -6.1201 -6.1141 -6.1141 -6.0983 -6.0983 -6.0922 -6.0922 -6.0438 -6.0438 -6.0376 -6.0376 -6.0271 -6.0271 -6.0022 -6.0022 -5.9898 -5.9898 -5.9821 -5.9821 -5.9795 -5.9795 -5.9701 -5.9701 -0.4858 -0.4858 0.1075 0.1075 0.9144 0.9144 1.2932 1.2932 2.1190 2.1190 2.3027 2.3027 6.0506 6.0506 6.7599 6.7599 7.0028 7.0028 7.1345 7.1345 7.4248 7.4248 8.0123 8.0123 8.2423 8.2423 8.4028 8.4028 8.7076 8.7076 9.2051 9.2051 9.5267 9.5267 9.5618 9.5618 10.4632 10.4632 10.5551 10.5551 11.2138 11.2138 11.2626 11.2626 11.4704 11.4704 11.7405 11.7405 11.8262 11.8262 12.0043 12.0043 12.1146 12.1146 12.4128 12.4128 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1101 0.1101 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.6854 ( 12567 PWs) bands (ev): -26.6355 -26.6355 -26.6323 -26.6323 -26.6288 -26.6288 -26.6284 -26.6284 -9.4775 -9.4775 -9.4748 -9.4748 -9.4606 -9.4606 -9.4480 -9.4480 -8.7493 -8.7493 -8.7407 -8.7407 -8.7339 -8.7339 -8.7265 -8.7265 -8.7023 -8.7023 -8.6884 -8.6884 -8.6803 -8.6803 -8.6735 -8.6735 -8.6618 -8.6618 -8.6391 -8.6391 -8.6189 -8.6189 -8.6103 -8.6103 -8.3459 -8.3459 -8.3272 -8.3272 -8.3193 -8.3193 -8.2934 -8.2934 -8.2828 -8.2828 -8.2727 -8.2727 -8.2323 -8.2323 -8.2181 -8.2181 -6.2619 -6.2619 -6.2405 -6.2405 -6.2328 -6.2328 -6.2099 -6.2099 -6.1793 -6.1793 -6.1671 -6.1671 -6.1205 -6.1205 -6.1137 -6.1137 -6.0981 -6.0981 -6.0918 -6.0918 -6.0429 -6.0429 -6.0365 -6.0365 -6.0252 -6.0252 -6.0031 -6.0031 -5.9854 -5.9854 -5.9813 -5.9813 -5.9742 -5.9742 -5.9692 -5.9692 -0.2552 -0.2552 0.2217 0.2217 0.9129 0.9129 1.3004 1.3004 2.2160 2.2160 2.4896 2.4896 5.9461 5.9461 6.4125 6.4125 6.7128 6.7128 6.9738 6.9738 7.1948 7.1948 7.8133 7.8133 7.9900 7.9900 8.1082 8.1082 8.4056 8.4056 8.5504 8.5504 8.9071 8.9071 9.2559 9.2559 10.7653 10.7653 10.9862 10.9862 11.1288 11.1288 11.2094 11.2094 11.3880 11.3880 11.5102 11.5102 11.8124 11.8124 11.9238 11.9238 12.5506 12.5506 12.7075 12.7075 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0029 0.0029 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 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 12554 PWs) bands (ev): -26.6353 -26.6353 -26.6335 -26.6335 -26.6298 -26.6298 -26.6293 -26.6293 -9.4735 -9.4735 -9.4677 -9.4677 -9.4531 -9.4531 -9.4393 -9.4393 -8.7423 -8.7423 -8.7385 -8.7385 -8.7162 -8.7162 -8.7119 -8.7119 -8.6898 -8.6898 -8.6869 -8.6869 -8.6844 -8.6844 -8.6716 -8.6716 -8.6639 -8.6639 -8.6560 -8.6560 -8.6363 -8.6363 -8.6248 -8.6248 -8.3368 -8.3368 -8.3252 -8.3252 -8.2922 -8.2922 -8.2743 -8.2743 -8.2661 -8.2661 -8.2587 -8.2587 -8.2410 -8.2410 -8.2369 -8.2369 -6.2539 -6.2539 -6.2436 -6.2436 -6.2243 -6.2243 -6.2172 -6.2172 -6.1865 -6.1865 -6.1768 -6.1768 -6.1238 -6.1238 -6.1212 -6.1212 -6.0884 -6.0884 -6.0805 -6.0805 -6.0532 -6.0532 -6.0468 -6.0468 -6.0156 -6.0156 -6.0018 -6.0018 -5.9907 -5.9907 -5.9866 -5.9866 -5.9786 -5.9786 -5.9743 -5.9743 -0.3886 -0.3886 0.1541 0.1541 0.3742 0.3742 0.8377 0.8377 2.5148 2.5148 2.5997 2.5997 6.2190 6.2190 6.5299 6.5299 7.0555 7.0555 7.3755 7.3755 8.0539 8.0539 8.1715 8.1715 8.5620 8.5620 8.7356 8.7356 8.8045 8.8045 9.0549 9.0549 9.6857 9.6857 10.0321 10.0321 10.4521 10.4521 10.7123 10.7123 10.8764 10.8764 10.9024 10.9024 11.3576 11.3576 11.5111 11.5111 11.6769 11.6769 11.9722 11.9722 12.1016 12.1016 12.3937 12.3940 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3427 ( 12552 PWs) bands (ev): -26.6350 -26.6350 -26.6332 -26.6332 -26.6296 -26.6296 -26.6290 -26.6290 -9.4747 -9.4747 -9.4699 -9.4699 -9.4552 -9.4552 -9.4441 -9.4441 -8.7431 -8.7431 -8.7397 -8.7397 -8.7222 -8.7222 -8.7200 -8.7200 -8.6976 -8.6976 -8.6935 -8.6935 -8.6766 -8.6766 -8.6716 -8.6716 -8.6553 -8.6553 -8.6441 -8.6441 -8.6350 -8.6350 -8.6254 -8.6254 -8.3329 -8.3329 -8.3190 -8.3190 -8.3078 -8.3078 -8.2915 -8.2915 -8.2698 -8.2698 -8.2611 -8.2611 -8.2442 -8.2442 -8.2279 -8.2279 -6.2540 -6.2540 -6.2439 -6.2439 -6.2234 -6.2234 -6.2160 -6.2160 -6.1865 -6.1865 -6.1757 -6.1757 -6.1223 -6.1223 -6.1206 -6.1206 -6.0898 -6.0898 -6.0802 -6.0802 -6.0534 -6.0534 -6.0448 -6.0448 -6.0144 -6.0144 -6.0045 -6.0045 -5.9892 -5.9892 -5.9840 -5.9840 -5.9761 -5.9761 -5.9738 -5.9738 -0.2757 -0.2757 0.2183 0.2183 0.4328 0.4328 0.8643 0.8643 2.5702 2.5702 2.6725 2.6725 6.3475 6.3475 6.5589 6.5589 6.9901 6.9901 7.1978 7.1978 7.3811 7.3811 7.7064 7.7064 8.0490 8.0490 8.2689 8.2689 8.6704 8.6704 8.9919 8.9919 9.6461 9.6461 9.6696 9.6696 9.9319 9.9319 10.6560 10.6560 11.0368 11.0368 11.3714 11.3714 11.6886 11.6886 11.8548 11.8548 11.9585 11.9585 12.0044 12.0044 12.2037 12.2037 12.4598 12.4598 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.6854 ( 12553 PWs) bands (ev): -26.6345 -26.6345 -26.6327 -26.6327 -26.6291 -26.6291 -26.6286 -26.6286 -9.4762 -9.4762 -9.4734 -9.4734 -9.4589 -9.4589 -9.4519 -9.4519 -8.7448 -8.7448 -8.7413 -8.7413 -8.7317 -8.7317 -8.7230 -8.7230 -8.7045 -8.7045 -8.6928 -8.6928 -8.6791 -8.6791 -8.6772 -8.6772 -8.6569 -8.6569 -8.6447 -8.6447 -8.6177 -8.6177 -8.6128 -8.6128 -8.3446 -8.3446 -8.3345 -8.3345 -8.3074 -8.3074 -8.2852 -8.2852 -8.2802 -8.2802 -8.2724 -8.2724 -8.2400 -8.2400 -8.2266 -8.2266 -6.2545 -6.2545 -6.2444 -6.2444 -6.2218 -6.2218 -6.2142 -6.2142 -6.1859 -6.1859 -6.1740 -6.1740 -6.1214 -6.1214 -6.1184 -6.1184 -6.0924 -6.0924 -6.0801 -6.0801 -6.0546 -6.0546 -6.0402 -6.0402 -6.0133 -6.0133 -6.0055 -6.0055 -5.9880 -5.9880 -5.9807 -5.9807 -5.9739 -5.9739 -5.9700 -5.9700 -0.0793 -0.0793 0.3203 0.3203 0.5316 0.5316 0.9072 0.9072 2.6663 2.6663 2.8124 2.8124 6.2034 6.2034 6.6040 6.6040 6.6522 6.6522 6.7980 6.7980 7.0176 7.0176 7.3467 7.3467 7.5392 7.5392 7.8056 7.8056 8.6499 8.6499 8.7459 8.7459 8.8478 8.8478 9.2413 9.2413 10.3374 10.3374 11.0399 11.0399 11.1583 11.1583 11.4045 11.4045 11.5191 11.5191 11.8161 11.8161 11.8845 11.8845 12.4713 12.4713 12.7677 12.7678 12.8664 12.8665 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0086 0.0086 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 0.0000 0.0000 the Fermi energy is 9.1766 ev ! total energy = -1091.28433541 Ry Harris-Foulkes estimate = -1091.28433541 Ry estimated scf accuracy < 5.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -343.01466068 Ry hartree contribution = 238.37607579 Ry xc contribution = -267.49278901 Ry ewald contribution = -719.15280389 Ry smearing contrib. (-TS) = -0.00015760 Ry convergence has been achieved in 10 iterations Writing output data file Sr2Pb3.save init_run : 3.29s CPU 3.40s WALL ( 1 calls) electrons : 104.00s CPU 104.94s WALL ( 1 calls) Called by init_run: wfcinit : 2.55s CPU 2.59s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 90.52s CPU 91.30s WALL ( 11 calls) sum_band : 11.88s CPU 12.00s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.07s WALL ( 11 calls) newd : 1.52s CPU 1.56s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.10s WALL ( 207 calls) cegterg : 88.66s CPU 89.39s WALL ( 99 calls) Called by sum_band: sum_band:bec : 1.19s CPU 1.20s WALL ( 99 calls) addusdens : 0.72s CPU 0.73s WALL ( 11 calls) Called by *egterg: h_psi : 51.97s CPU 52.67s WALL ( 532 calls) s_psi : 4.40s CPU 4.36s WALL ( 532 calls) g_psi : 0.04s CPU 0.06s WALL ( 424 calls) cdiaghg : 25.96s CPU 26.09s WALL ( 514 calls) cegterg:over : 3.52s CPU 3.48s WALL ( 424 calls) cegterg:upda : 2.23s CPU 2.21s WALL ( 424 calls) cegterg:last : 0.84s CPU 0.82s WALL ( 99 calls) cdiaghg:chol : 1.04s CPU 1.07s WALL ( 514 calls) cdiaghg:inve : 0.82s CPU 0.86s WALL ( 514 calls) cdiaghg:para : 1.86s CPU 1.91s WALL ( 1028 calls) Called by h_psi: h_psi:vloc : 44.77s CPU 45.44s WALL ( 532 calls) h_psi:vnl : 7.12s CPU 7.14s WALL ( 532 calls) add_vuspsi : 3.70s CPU 3.73s WALL ( 532 calls) General routines calbec : 4.65s CPU 4.65s WALL ( 631 calls) fft : 0.26s CPU 0.26s WALL ( 335 calls) ffts : 0.04s CPU 0.06s WALL ( 88 calls) fftw : 51.48s CPU 52.29s WALL ( 189460 calls) interpolate : 0.12s CPU 0.13s WALL ( 88 calls) Parallel routines fft_scatter : 36.38s CPU 36.87s WALL ( 189883 calls) PWSCF : 1m53.75s CPU 1m56.46s WALL This run was terminated on: 8:35:45 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=